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
753
P50264
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRASGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRAEIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRRA...
4X5E_1_k12
0
-3.7
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5288834
P9WN93
[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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7PWA_1_k12
0
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s413
P15121
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4PUW_3_k12
1
-12.9
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444205
P05881
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5U7O_1_k12
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Q9S1E5
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Nc1ccc(C(=O)O)c(O)c1
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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREASGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYAVQVPLTEKVEDWSDERFWTELKARLPAEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1PBF_1_k12
2
-6.6
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s108
Q05527
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
GdRaReAeLeIeVeLeAdHdSqEdRcTpSdFlNlYvAvMlKvEvAlAlAvAvAlLcKvKvKlGvWyEhVyVdEySdDdLcYnAvMvNvFhNdPlIdIdSdRpKvDqIfTqGdKdLfKpDcPpAvNdFdQdYcPqAvErSlVvLvAsYvKvEvGvHrLgSdPvDvIlVvAvEvQlKvKsLlEvArAhDqLeVyIeFyQgFaPeLqQdWpFlGaVgPdAsIsLvKnGsWnFlEvRrVnFcIhGpEpFsAqYaTdYlAvAqMfYqDqKsGaPpFsWqSsKhKaAyVeLySeIyTeTyGqGaSaGpSqMlYqSdLcQpGhIvHv...
GRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFWSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPII...
5A4K_1_k12
1
-11.4
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176
O81395
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
4CX6_2_k12
0
-3.1
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s171
Q9JIF0
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1ORH_1_k12
1
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12314719
Q94AT3
[C@H1][Branch2][Ring1][Ring1][CH0][=CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=OH0][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][Ring2][OH0][H]
O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
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MEPVIIGALILDVHAKPSTTPISGTTVPGQVLFAPGGVARNVADCIFKLGITPFMIGTLGLDGPANVLLKEWKLSMKGILRREDISTPIVSLVYDTNGEVAAGVAGVDAVENFLTPEWIQRFEYNISSARLLMVDANLSSLALEASCKLAAESSVPVWFEPVSVTKSQRIASIAKYVTIVSPNQDELIAMANALCAKNLFHPFLSIEDMFRALKPAILVLLKNGVKVVIVTLGSNGALLCSKGNPKKALLRSGEVFKRVQSVCSPNRFSESPSLFAMHFPTIPAKVKKLTGAGDCLVGGTVASLSDGLDLIQSLAVGIAS...
7C1Y_2_k12
1
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444205
Q66CF3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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HPICEVSKVASHLEVNCDKRNLTALPPDLPKDTTILHLSENLLYTFSLATLMPYTRLTQLNLDRAELTKLQVDGTLPVLGTLDLSHNQLQSLPLLGQTLPALTVLDVSFNRLTSLPLGALRGLGELQELYLKGNELKTLPPGLLTPTPKLEKLSLANNNLTELPAGLLNGLENLDTLLLQENSLYTIPKGFFGSHLLPFAFLHGNPWLCNCEILYFRRWLQDNAENVYVWKQGVDVKAMTSNVASVQCDNSDKFPVYKYPGKGCPTLGDEGDTDLYDYYPEEDT
1OOK_1_k12
0
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68118
Q7JK39
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CCCCCCCCCCCCCCCc1cccc(O)c1O
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5J1A_1_k12
1
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s648
P54687
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CN1c2ccccc2[C@]23C[C@H]4[C@H]([C@@H]5CC(=O)N4[C@@H](C5)[C@@H]12)[C@H]3O
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2QUE_2_k12
2
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176
O14744
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3Z_4_k12
0
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s816
P12040
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NCc1cccc(OCC2=CCC3=CC=C(N)NC3=C2)c1
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5ADM_3_k12
1
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753
P01009
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8DCF_1_k12
0
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92209481
P31224
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2WE1_1_k12
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8117
A4VNZ7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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3PEI_2_k12
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62551
A0R5C5
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OCCOCCOCCOCCOCCO
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5SY3_3_k12
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753
Q01651
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdLcSpKvQpSvIvEvRvIvTvKcIvLvLcDvEcLqEvNpVvRcEvNvEcQrIvRvNpIlIpNvSlWfKfPaLqPdSaPfEdKaSaSwIeYkAeVkDaGkSdRkSdVwSdRdLlSdGqTkViIwYmFkLiSkAmLwAiVfGtSdGdKdQiLaRmLeSiYeAtNdAmIdKgSdNdYpGqTlSvDvQlIlVvRvMlQvMnEvTlLrEhNlMlLvGlYqLlAvYqRvKpLgEdGdEpKhRyAeIyLeMyDaGdTdLpTqGqScLqVaRaPpPrVsYrPlEnDlIlRlSlLlNqVqMvRcAfLqIlGhEvSvDlFvEvNvLvLl...
LLSKQSIERITKILLDELENVRENEQIRNIINSWKPLPSPEKSSIYAVDGSRSVSRLSGTVIYFLSALAVGSGKQLRLSYANAIKSNYGTSDQIVRMQMETLENMLGYLAYRKLEGEKRAILMDGTLTGSLVRPPVYPEDIRSLNVMRALIGESDFENLLNEFLEKLRDHYRKVEEHLEKNGNYDSPILTDNVVEKLRKKYIDTKVIAVKVKIPRKALSPRVIPIEVLESSRGKSVDELLQELDEEKVELYLGKDDIYDALHMTLSYIEYLYSIDKLLEVKNLAYIAKSFYTKTLARTVEIVDTALLDAVIRTLIGHEKE...
3TAI_1_k12
0
-3.9
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s498
P84751
[CH0][Branch2][Ring1][Ring2][CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0][Branch1][P][C@H1][CH2][C@H1][Branch1][Ring1][OH0][H][OH0][C@@H1][Ring1][#Branch1][CH2][CH2][CH2][CH2][CH3][CH2][NH0][Ring2][Ring1][N][H]
CCCCC[C@H]1O[C@@H](O)C[C@@H]1N1C=C(C[C@H](NC(C)=O)C(=O)O)NC1
KdVwKaLwQaEkSdGePaEaLeVeKePaGqAaSkVdKkMiSkCiKfAiSdGdYdTqFlTqSvYfVwMkHwWkVwKwQdKaPpGpQdGdLiEdWtIqGwYtIaNrPqYvNvDrGdTtKdYgNdEvKvFcKvGvKqAkTdLwTgSaDdKnSvSgSsTmAiYmMiEmLgSgSrLdTdSqEvDrSfAtVwYmYwCmAgPrYdGdGpYdWiGhQpGtTyTgVyTgVySdSdAdKdTfTdAaPwSdVkYdPwLaAaPdVdCpGdTdGdSfSkVgTkLtGkCmLkVtKdGfYgFdPdEdPdVkTdLkTdWkNpSnGpSpLqSdSpGq...
KVKLQESGPELVKPGASVKMSCKASGYTFTSYVMHWVKQKPGQGLEWIGYINPYNDGTKYNEKFKGKATLTSDKSSSTAYMELSSLTSEDSAVYYCAPYGGYWGQGTTVTVSSAKTTAPSVYPLAPVCGTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPRDVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPLTFGAGTKL...
2DDQ_1_k12
2
-6.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
723
P0C0Y9
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
MdFcEpNpIdTdTdAdPdAaDdPlIqLvGnLvAvDvLvLlRvAvDdEpRpPpGpKfIfDdLfGgMdGqVaYfNaDpEqTvGlKhTlPdVaLaTpSlVlKvKvAlEvQvYvLcLvEvNpEpTdTdKpNpYfLaGaIqDqGgIdPpElFlGfRvClTvQvEcLlLqFqGnKdGpSdApLlIvNvDqKvRqAkRdTkArQkTaPqGfGlTlGrAqLlRlVlAvAlDlFlLcAlKpNpThSpVeKaReVeWeVeSeNvPvSaWdPvNcHnKqSvVsFnNvSvAsGvLhEhVyRdEyYfAyYfYaDdAlEvNvHlTaLgDpFlDv...
MFENITTAPADPILGLADLLRADERPGKIDLGMGVYNDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRVNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
2D61_2_k12
0
-4.6
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3893
Q8PDX2
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4KU5_1_k12
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444205
Q9HL57
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31275
Q9Y697
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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PLIPIVVYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGMRHSLPNSRIMIHQPSGGARGQATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQVIESAMERDRYMSPMEAQEFGILDKVLVHPPLIPIVVYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGMRHSLPNSRIMIHQPSGGARGQATDIAIQAEEIMKLK...
1TG6_4_k12
0
-3.4
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s640
O54053
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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4CO1_1_k12
2
-6.8
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s120
P24941
[CH1][=CH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][H]
O=C(O)c1ccc(C(=O)NC2C=C(C3CC3)NN2)cc1
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
4FKG_2_k12
1
-8.3
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445395
Q96KQ7
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMTEKLPWLNENFPELPIIANVAGSEEADYVAVCAKIGDAANVKAIELNISCPNVKHGGQAFGTDPEVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRQPILANITGGLSGPAIKPVALKLIHQVAQDVDIPIIGMGGVANAQDVLEMYMAGASAVAVGTANFADPFVCPKIIDKLPELMDQYRIESLESLIQEVKEGKKSQLQEMMTV...
1EP3_1_k12
1
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174
P15379
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SBY_3_k12
0
-2.5
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102252943
P16442
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch...
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
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SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
4Y62_1_k12
2
-6.2
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284
P09950
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GFDYEGLIDSELQKKRLDKSYRYFNNINRLAKEFPLAHRQREADKVTVWCSNDYLALSKHPEVLDAMHKTIDKYGCGAGGTRNIAGHNIPTLNLEAELATLHKKEGALVFSSCYVANDAVLSLLGQKMKDLVIFSDELNHASMIVGIKHANVKKHIFKHNDLNELEQLLQSYPKSVPKLIAFESVYSMAGSVADIEKICDLADKYGALTFLDEVHAVGLYGPHGAGVAEHCDFESHRASGIATPKTNDKGGAKTVMDRVDMITGTLGKSFGSVGGYVAASRKLIDWFRSFAPGFIFTTTLPPSVMAGATAAIRYQRCHID...
5TXR_1_k12
0
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444279
P0C0Y9
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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3DUQ_4_k12
0
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6503
Q6P988
[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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4ZD4_2_k12
0
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444959
P00374
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2F6M_1_k12
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447392
P18031
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1NL9_1_k12
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176
Q76LV2
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4NPC_1_k12
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s655
P42556
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3JQG_1_k12
1
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s792
O28126
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OS(O)(O)CC[NH+]1CCOCC1
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4X4R_2_k12
0
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMvSvVdKdKdPdKdRdDdDqSpKcDlLlAvLlClSvMvIlLlTvEvMlEcTpHdEvDlAlWvPvFaLaLdPwVdNdLvKvLpVdPpGpYlKpKvVqIlKpKdPtMaDgFsSvTnIlRvEvKcLsSvSvGvQvYdPpNgLnEvTvFsAvLvDrVvRvLsVnFlDvNsCqEcTsFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PFV_1_k12
0
-2.8
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753
P02791
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdSvSpLdPdSaLaRcDvVlFcAvNvDfFaRfIeGeAeAeVdNwPvVvTvIcEvMvQvKvQvLnLcIlDrHhVgNqSeIyTeAhElNpHcMlKeFaEcHnLaQpPvEdEvGpKdFgTdFcQvEgAvDvRvIrVlDvFsAnCvSvHsRnMhAaVyReGyHdTaLqVdWeHqNpQnThPhDqWvVlFqQqDdGpQvGrHhFgVdSaRqDvVsLsLlEvRvMsKlCvHsIlSlTvVsVlRlRvYcKaGpKrIhYqCaWyDqVyIaNeEqAqVaAdDpEdGdNlEdLlLgRdPdShKsWqRcQvIrInGnDvDcFsMsElQsAs...
NSSLPSLRDVFANDFRIGAAVNPVTIEMQKQLLIDHVNSITAENHMKFEHLQPEEGKFTFQEADRIVDFACSHRMAVRGHTLVWHNQTPDWVFQDGQGHFVSRDVLLERMKCHISTVVRRYKGKIYCWDVINEAVADEGNELLRPSKWRQIIGDDFMEQAFLYAYEADPDALLFYNDYNECFPEKREKIFALVKSLRDKGIPIHGIGMQAHWSLTRPSLDEIRAAIERYASLGVVLHITELDVSMFEFHDRRTDLAAPTSEMIERQAERYGQIFALFKEYRDVIQSVTFWGIADDHTWLDNFPVHGRKNWPLLFDEQHKP...
3MSD_2_k12
0
-3.4
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s99
P00918
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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RNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYKNPQAHIEGNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSQLYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQK...
6GPK_2_k12
1
-13.5
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176
P03366
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5QOY_2_k12
0
-2.7
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965
P50128
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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6A94_2_k12
2
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s326
P07813
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CCC[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1N1CNC2=C(N)NCNC21
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5ON2_2_k12
1
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753
P02945
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPLQIWQTDFTLEPRMAPRSWLAVTVDTASSAIVVTQHGRVTSVAAQHHWATAIAVLGRPKAIKTDNGSCFTSKSTREWLARWGIAHTTGIPGNSQGQAMVERANRLLKDKIRVLAEGDGFMKRIPTSKQGELLAKAMYALNH
1CXU_1_k12
0
-2.8
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9711
P42196
[C@@H1][Branch1][#Branch1][SH0][C@H1][Branch1][C][CH3][CH3][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][Ring1]
CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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AKGPLQNIVTWDEHSLFVHGERVVIFSGEVHPFRLPVPSLYLDVFHKIKALGFNTVSFYVDWALLEGKPGRFRADGIFSLEPFFEAATKAGIYLLARPGPYINAEVSGGGFPGWLQRVKGKLRTDAPDYLHATDNYVAHIASIIAKAQITNGGPVILYQPENEYSGAAEGVLFPNKPYMQYVIDQARNAGIIVPLINNDAFPGGTGAPGTGLGSVDIYGHDGYPLGFDCAHPSAWPDNGLPTTWRQDHLNISPSTPFSLVEFQGGAFDPFGGWGFEQCSALVNHEFERVFYKNNMAAGVTIFNIYMTFGGTNWGNLGHPG...
3OGS_4_k12
1
-7.2
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753
Q6P1N9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N9I_3_k12
0
-3.4
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174
P50247
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSFKAADLQLEMTQKPHKKPGPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILY...
5I5V_1_k12
0
-2.3
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8190
Q9UM73
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCO
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2BPE_1_k12
0
-2.9
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s613
Q96LA8
[CH0][Branch2][Ring1][=N][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH1][=CH1][CH1][=CH0][Ring1][O][NH0][Ring1][#C][H][=CH1][CH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][CH1][Branch1][Ring2][CH2][Ring1][=Branch1][NH0][Branch1][C][H...
NC(=O)c1cccc2c1NC(c1cccc(C(=O)N3CCN4C(C3)NNC4C(F)(F)F)c1)N2
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KSKLPKPVQDLIKMIFGPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNF
8FYZ_3_k12
1
-10.8
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174
P04629
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MEN_1_k12
0
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439709
Q04957
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1NK5_2_k12
2
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6X9A_2_k12
0
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4641
P02943
[NH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH0][Ring2][Ring1][Branch2][=OH0]
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEA...
2BXO_2_k12
1
-7.1
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s255
Q9V119
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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KLIDENGRRIDGRKKYELRPIKMEVGVLKNANGSAYIEWGKNKIIAAVYGPRELHPKHLQRPDRAILRVRYNMAPFSVEERKKPGPDRRSIEISKVIKGALEPALILEMFPRTAIDVFIEVLQADAGTRVAGITAASLALADAGIPMRDLVAACAAGKIEGEIVLDLNKEEDNYGEADVPVAIMPLKNDITLLQMDGYLTKDEFIEAVKLAIKGAKAVYQKQREALKEKYLKIAQEAGIMRDHIINLLKEGKRIDDRGFEDYRPIEIEVGVIEKAEGSALVKLGSTQVLVGIKTSLGEPFPDTPNMGVMTTNVELVPLAS...
2PNZ_3_k12
2
-5.7
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753
Q8N6T7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7U79_1_k12
0
-2.6
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3081385
Q16539
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[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TTWHRPGWTIGELEAAKAGRTISVVLPALNEEATIESVIDSISPLVDGLVDELIVLDSGSTDDTEIRAIASGARVVSREQALPEVPVRPGKGEALWRSLAATSGDIVVFIDSDLINPHPLFVPWLVGPLLTGEGIQLVKSFYRGGRVTELVARPLLAALRPELGCVLQPLSGEYAASRELLTSLPFAPGYGVEIGLLIDTFDRLGLDAIAQVNLGVRAHRNRPLDELGAMSRQVIATLLSRCGIPDSGVGLTQFLDYTRHTWPVSLVDRPPMKVMR
4DDZ_1_k12
0
-3.9
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767
P23819
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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4X53_1_k12
0
-2.9
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s956
P05024
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3RSQ_2_k12
1
-8.2
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6581
P34971
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH1][=CH2][OH0][H]
C=CC(=O)O
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7PZ5_2_k12
0
-2.5
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753
P53930
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6AXJ_1_k12
0
-3.1
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753
P14350
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S3M_1_k12
0
-3.1
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753
P00720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6BR5_3_k12
0
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174
Q9U615
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4G7F_1_k12
0
-2.6
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s896
P0ABQ6
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N[C@H]1NC2=C(NC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN2)C(O)N1
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4X5F_2_k12
1
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753
Q9LEW8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D36_1_k12
0
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753
P44542
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2CEX_1_k12
0
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174
164213
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JM1_1_k12
0
-2.3
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753
P19498
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLLTKQSEEGVTFRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGE...
4FPS_1_k12
0
-3.4
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2093
P43235
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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6UH3_2_k12
1
-11.1
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3689379
Q9H2K2
[CH1][=CH1][CH0][Branch2][Ring1][C][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H][=CH1][CH1][=CH0][Ring1][#C][CH0][=Branch1][C][=OH0][OH0][H]
NC(=[NH2+])Nc1ccc(C(=O)O)cc1
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7VM5_2_k12
1
-7.2
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s152
P23292
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH1][Ring1][=N][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
Oc1cccc2c1NC(C(F)(F)F)N2
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6CCS_1_k12
2
-5.1
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447053
Q5SIJ1
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5AMA_4_k12
0
-3.5
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5UJF_1_k12
0
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243
P00766
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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1ONI_1_k12
2
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24968271
Q07817
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6UVD_1_k12
1
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5288834
P04010
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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90655273
Q02578
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Q68T42
[OH0][=S@][Branch1][C][CH3][CH3]
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7GQ2_1_k12
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6597
P61823
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][C@H1][Branch1][C][ClH0][ClH0]
O=C(O)C(Cl)Cl
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8R5V_1_k12
0
-3.7
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s232
P33247
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFT
1LDN_1_k12
1
-10
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122675176
A0A0H3JXA8
[CH0][Branch1][C][BrH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][Ring1][=Branch2]
BrC1=CNCNC1
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MPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKCKDKYGKPNKRKGFNEGLWEIQNNPHASY
9GRV_2_k12
0
-4.4
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20099982
Q06253
[CH0][Branch1][P][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
CC(=O)Nc1cccc(-c2cccc(C(=O)O)c2)c1
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5QAP_1_k12
1
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445395
P35270
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4ZL1_3_k12
1
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s11
P42330
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3R94_3_k12
1
-11.5
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P14350
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3M7S_2_k12
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Q6B0I6
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6211
P11609
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6BUQ_2_k12
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174
P15121
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7EV7_1_k12
0
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79718
P20586
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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6JU1_2_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TI5_1_k12
0
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679
P04642
[OH0][=S@][Branch1][C][CH3][CH3]
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4AJL_4_k12
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Q9UGL1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3IB8_2_k12
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5281
P0A017
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6AB9_1_k12
0
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