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
221493
P00415
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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6NMF_1_k12
2
-6.2
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44176350
I2DBY1
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring1][S]
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8OXD_2_k12
0
-4.1
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753
P07986
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T8C_1_k12
0
-2.6
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174
Q5RFJ2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdKvRvAvKvVvTvSvAvMvQvTvMvLvFvTvMvLqRvKvLvDvNdDpAlLsNvNfIqIvNvNcAvRvDvGvCwVhPwLdNdIpIdPdLdTdTfAfAdKkLtMkViVkIaPfDaYlNvTsYcKvNvTaCdDdGdTqTwFgTdYhAsSnAfLiWwEgIwQdQfVkVaDaApDvSrKhItVdQdLpSvEqIsSdMpDvNrSrPvNvLtArWdPtLmImVtTmAtLtRtAdNdSdApVpKpLpQd
DKRAKVTSAMQTMLFTMLRKLDNDALNNIINNARDGCVPLNIIPLTTAAKLMVVIPDYNTYKNTCDGTTFTYASALWEIQQVVDADSKIVQLSEISMDNSPNLAWPLIVTALRANSAVKLQ
6WQD_1_k12
0
-2.9
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174
Q4QP41
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdNqFwQaKfVpEdKfIpGaEaGaTpYfGaVtVkYtKfAtRaNgKpLvTpGrEaVtVwAiLkKgKfIgRpTcAlIvRvEvIvSvLvLqKqEpLlNdHdPqNaIaVwKhLfLpDdVwIdHdTpKsLiYmLtViFtEhFdLfHdQdDfLqKvKvFvMlDvAvScAlLvTpGaIdPdLvPlLlIlKlSlYaLlFlQlLvLlQvGqLlAvFsCvHvSvHvRvVfLaHqRqDqLdKdPrQrNqLwLgIdNhTqEqGqAhIiKhLgAgDrFrGpLcApRvAcVlVdTfLcWlYlRaAaPlElIvLlLlGaCpKpYdYdSgTnAlVs...
ENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTAIREISLLKELNHPNIVKLLDVIHTKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
8FP0_2_k12
0
-2.4
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446996
O14965
[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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DNSLIKKELCTEGASVEAKKVYTYLRNCWGRKTLSSTMANVTWNVNEAIWVNRQTGKYPAIACFDYMNLPASPADWIDYNKISVVEDWWNAGGLVAACWHWNVPVTENSSEYKCMISETDFDITKALQEGTRENEIIKADLEELAGYLLLLKQKNIPVIWRPLHEAAGKWFWWGKDAASYKRLWKLVYETFKQKGLNNLIWVWTSETNDRDWYPGDAYVDIIGRDVYHKTSAAGLATDFDALKKAFPDKLIALSECGDVATIDKQLAAGAQWAWFMTWYDYEVTKDTTAPVFNSGQHEHADKAWWNNAFGQPGVICRSDL...
6HF4_2_k12
0
-4.7
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8182
P97438
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W86_5_k12
2
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445318
Q05769
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5JW1_3_k12
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753
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6OB2_1_k12
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s902
P18031
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2WUR_2_k12
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679
A3M846
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5RZE_2_k12
0
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s96
P03418
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4UCE_1_k12
2
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s144
P08709
[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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IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
5I46_1_k12
2
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7B19_3_k12
0
-3.6
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444205
Q56YU0
[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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4OIA_2_k12
0
-4.2
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243
P26987
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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6AWT_2_k12
2
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174
Q9P371
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JXE_1_k12
0
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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5H2K_9_k12
0
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O95393
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4HWK_1_k12
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s189
Q86X55
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2Y1W_1_k12
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5327006
P0A038
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753
P07550
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMKKRQLGTSDLHVSELGFGCMSLGTDETKARRIMDEVLELGINYLDTADLYNQGLNEQFVGKALKGRRQDIILATKVSKAYIKEAVKDSLRRLQTDYIDLYQLHGGTIDDPIDETIEAFEELKQEGVIRYYGISSIRPNVIKEYLKRSNIVSIMMQYSILDRRPEEWFPLIQEHGVSVVVRGPVARGLLSRRPLPEGEGYLNYRYDELKLLRESLPTDRPLHELALQYCLAHDVVATVAAGASSIDQVKANVQAVEATPLTAEERQHIQKLAKAAVYEQHRE
1YNP_2_k12
0
-3.6
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679
Q15047
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5KH6_6_k12
0
-2.5
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SDLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDI...
8A1M_4_k12
0
-2.3
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753
Q8A8Y4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UDI_1_k12
0
-3.6
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s96
P03372
[OH0][C@H1][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][C@@H1][Ring2][Ring1][Branch1][CH2][C@H1][Ring2][Ring1][=Branch1][S@][Branch1][=C][OH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][C...
COc1ccccc1OS(O)(O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
NdSfLvAlLlSvLdTdAlDvQrMlVlSvAlLlLvDvAlEdPfPdIfLdYaSwEdYdPvTdRdPdFqSaEqAqSvMvMlGvLrLvTqNvLlAlDvRvEvLvVvHsMvIlNsWsAqKcRsVnPgGlFlVvDvLdTpLpHvDvQlVvHqLlLcElCqAqWsLqElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFsAgPpNnLdLiLgDhRlNvQsGlKvCnVhEpGlMrVsEvIlFnDvMlLsLnAvTlSsSpRvFcRnMvMvNvLpQdGpEsElFsVsClLlKsSnIlIsLsLlNpSrGcVvYvTvKdDdHrIs...
NSLALSLTADQMVSALLDAEPPILYSEYPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAP
4ZNV_1_k12
1
-11.1
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3054
P02766
[CH0][=Branch2][Ring1][C][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH3]
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
1TT6_1_k12
2
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753
P54635
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MOZ_1_k12
0
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679
P06276
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RX7_1_k12
0
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311
P9WPA7
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
3AF1_3_k12
0
-4.5
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679
P14749
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgArGpNpVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLgKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrShPgSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GJY_2_k12
0
-1.9
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753
Q86A79
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EGETLYIQVLGAGCEVGRSCVVVSFKGRSVMFDCGIHPAFSGIGSLPVFDAIDVSTIDLCLITHFHLDHSGATPYFVSLTDFNGKVFMTEPTKAICKLVWQDYARVNKFSAGSIESEEAPLSSINLYTEKDIEKAINMTEIIDFRQQVELDGIRFSCYGAGHVLGACMFLVEIGGVRILYTGDYSREDDRHVPRAEIPPIDVHVLICESTYGTRIHEPRIDREKRFLGGVQSIITRKGKCLLPVFAIGRAQELLLILEEHWSRTPSIQNVPIIYASPMSIKCMRVFETYINQCGESVRRQADLGINPFQFNYIKTVNSLN...
6Q55_1_k12
0
-3.2
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4MW3_1_k12
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s792
P14489
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1LVL_1_k12
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1478508
Q16658
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CNC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
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VQIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASS...
6I15_1_k12
1
-10.8
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64689
Q32ZE1
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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KETAAAKFERQHMDSSSNYCNLMMRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASVKETAAAKFERQHMDSSTSPASSSNYCNLMMRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV
3FL1_1_k12
2
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s595
O94524
[CH1][Branch2][Ring1][O][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH1][Branch1][N][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][Branch1][P][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H][OH0][H]
N[C@@H](CCC(O)N[C@@H](CS)C(O)NCC(=O)O)C(=O)O
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3PPU_1_k12
2
-6.6
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8117
P06730
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ZK9_2_k12
0
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s298
P54422
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N[C@@H](C(=O)O)[C@@H]1CCNO1
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5XLU_1_k12
2
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705607
P0DTC1
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NS(=O)(=O)c1cc(Cl)cc(Cl)c1
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5RTX_1_k12
2
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13223182
P11609
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NC1Nc2ccccc2N1
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LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLDNSYKVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVT...
7DQM_1_k12
2
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s622
P49841
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3AR5_2_k12
1
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6503
Q57556
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NC(CO)(CO)CO
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6K4T_1_k12
0
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89707030
Q57431
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C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6GW1_1_k12
1
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HG9_3_k12
0
-2.7
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445395
Q9UJM8
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6W4C_1_k12
1
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174
O82413
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EK1_1_k12
0
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379
P07550
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)O
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6PS3_2_k12
0
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MSLTDAVAHLSPERWEEANRLLVRKALAEFAHERLFTPEPADGQDGRYVVRSDDGLTSYRFTAVRRALDHWQVDAGSITRTRDGAELPLAALDFFIELRHTLGLSDEILPVYLEEISSTLSGTCYKLTKPQVTAAGLLEGGFQALESGMTEGHPCFVANNGRLGFGVDEYLAYAPETAHPVRLVWLAAHRSRAAFTAGAGIDYASFVRQELGEETVERFDGVLRGRGLDPADYLLIPVHPWQWWNKLSVTFAAEVARQNLVCLGESDDEYLAQQSIRTFFNATHPEKHYVKTALSVLNMGFMRGLSAAYMEATPAINDWL...
7TGM_1_k12
0
-2.6
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54294271
P39051
[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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QELGNANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGYIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSAKVIYGVLLGNLAITLSKNKEL
6RF4_1_k12
0
-3.5
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174
A0A0S2UQQ5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6SHY_1_k12
0
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753
Q54MQ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8QZW_2_k12
0
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126410
C7C422
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][Se][H]
O=C(Nc1ccccc1)c1ccccc1[SeH]
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8EJX_1_k12
1
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s131
Q81E02
[CH0][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][=CH0][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][=CH0][CH0][=Branch2][Ring1][Ring2][=CH0][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][Ring2...
Oc1ccc2ccccc2c1NNc1ccc(S(O)(O)O)c2ccccc12
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3W7A_2_k12
1
-9
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177
P11041
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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ADVAGTSNRDFKGREQRLFNSEQYNYNNSLNGEVSVWVYAYYSDGSVLVINKNSQYKVGISETFKALKEYREGQHNDSYDEYEVNQSIYYPNGGDARKFHSNAKPRAIQIIFSPSVNVRTIKMAKGNAVSVPDEYLQRSHPWEATGIKYRKIKRDGEIVGYSHYFELPHEYNSISLAVSGVHKNPSSYNVGSAHNVMDVFQSCDLALRFCNRYWAELELVNHYISPNAYPYLDINNHSYGVALSNRQ
5AXV_2_k12
0
-1.5
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10442
O06553
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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4QVB_2_k12
0
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174
P10477
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PPK_1_k12
0
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117765
C0HK14
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NC(=O)CN(CC(=O)O)CC(=O)O
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5SW1_1_k12
0
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971
Q7A0G9
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2X75_1_k12
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62551
Q1DB04
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6H5B_2_k12
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s72
Q934G3
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8FH9_1_k12
1
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444205
P24524
[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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MSPSDFLDKLMGRTSGYDARIRPNFKGPPVNVTCNIFINSFGSIAETTMDYRVNIFLRQKWNDPRLAYSEYPDDSLDLDPSMLDSIWKPDLFFANEKGANFHEVTTDNKLLRIFKNGNVLYSIRLTLTLSCPMDLKNFPMDVQTCIMQLESFGYTMNDLIFEWQDEAPVQVAEGLTLPQFLLKEEKDLRYCTKHYNTGKFTCIEVRFHLERQMGYYLIQMYIPSLLIVILSWVSFWINMDAAPARVALGITTVLTMTTQSSGSRASLPKVSYVKAIDIWMAVCLLFVFSALLEYAAVNFVSRAGTKVFIDRAKKIDTISR...
5VDH_4_k12
0
-4.7
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s730
P30838
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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1H2U_1_k12
1
-7.9
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8172
P11609
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLR
5HXR_2_k12
0
-3.7
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s753
Q3YY33
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7UAS_1_k12
1
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8200
P29400
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6WKU_4_k12
0
-3.3
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62551
A2RI47
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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6N9Q_2_k12
0
-3.1
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753
Q8I6V3
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6LUV_2_k12
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5232593
Q8IU60
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3LYG_2_k12
0
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s615
Q7XXI9
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3COZ_3_k12
1
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8FGP_2_k12
0
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174
Q9Y6E0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQ
4QMS_1_k12
0
-2.5
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6409
P04918
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH2][OH0][H]
OCC(F)(F)F
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MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVF...
1RJW_1_k12
0
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753
P70873
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L3D_2_k12
0
-2.5
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6096
Q63T71
[CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH2][Ring1][O]
CN1C(=O)Cc2ccccc21
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6AFG_1_k12
0
-4.2
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s85
P49748
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2UXW_3_k12
1
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174
P14532
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LR8_3_k12
0
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17472
P23141
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4XEL_1_k12
0
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91758404
P02945
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OCC[C@H](O)c1cccc(OCC2CCCCC2)c1
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4ZHK_2_k12
1
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12389
214747
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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6GAD_3_k12
0
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753
P9WKI7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIE...
4ZQP_1_k12
0
-3.1
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174
Q9I685
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
3R73_2_k12
0
-2.3
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444205
Q49XZ6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8QTX_2_k12
0
-3.8
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445184
P42159
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8QPX_3_k12
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176
Q04771
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5EIE_4_k12
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8117
D3JV03
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3I7D_1_k12
0
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174
Q1JQC6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7S80_1_k12
0
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5288834
O28017
[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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3GFA_4_k12
2
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s17
P35354
[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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MNHKSKKRIREAKRSARPELKDSLDWTRHNYYESFSLSPAAVADNVERADALQLSVEEFVERYERPYKPVVLLNAQEGWSAQEKWTLERLKRKYRNQKFKCGEDNDGYSVKMKMKYYIEYMESTRDDSPLYIFDSSYGEHPKRRKLLEDYKVPKFFTDDLFQYAGEKRRPPYRWFVMGPPRSGTGIHIDPLGTSAWNALVQGHKRWCLFPTSTPRELIKVTRDEGGNQQDEAITWFNVIYPRTQLPTWPPEFKPLEILQKPGETVFVPGGWWHVVLNLDTTIAITQNFASSTNFPVVWHKTVRGRPKLSRKWYRILKQEH...
6GDY_2_k12
0
-3.5
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753
P00720
[CH2][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGfSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYhTyPqSvKpSgTpTfAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDrNrAcKqAvSvLaDcSaPsVkFwTkAdDa...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5DQ5_1_k12
0
-2.6
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s669
P37269
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][SH0][Ring1][#Branch1][CH1][=CH1][Ring1][=N][C@H1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=SH0][C@H1][Branch1][C][CH3][NH0][Branch1][=Branch1][CH0][Branch1][C][...
CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C2=C(C)NCS2)cc1
VdLdReSaVdNpSpRvEaPkSaQkVeIkFaCfNaRqSePqRaVwVkLwPkVwWwLlNhFrDvGrEdPtQdPtYdPdTiLdPhPhGgTdGiRdRiIdHiSdYhRaGrHtLkWiLaFmRaDrApGpTfHrDhGgLkLaVwNpQqThEgLiFdVgPgSdLdNdVdDvGnQdPhIhFyAgNyIiTyLhPdVpYdTdLpKvEvRvCvLlQvVvVcRpSvLvVdKpPlEvNcYlRvRvLdDpIdVdRpSvLvYnEvDvLnEvDpHgPhNdVpQvKvDvLvEvRvLvTvQvEd
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE
6FMJ_1_k12
1
-8.1
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92332561
Q8T045
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O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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5F85_1_k12
1
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