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
174
P9WKI7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRaKaTfIeIaAeGeNeWaKdMvNpLdSdLlKvElAvVlFvLlAlHlSvIcRqEvKfIcPqSvIpScKvDrKhVqSyMeVyFePdSaTvLvHnLqElNvVsSlKvIsLcEpGpSgSsVyIaVyGeAyQaNaCfYaHlSdGdLdAdApFdTpGpEgThShPpDvQvLcKvEvIsGpVhKqVeVyMeVfGdHdSpEcRcRcQpFvLvGvEdSdNlFqFrClNlDsKnIvRvFsLsLlKvNvEvFgTaVyLeYyCeVaGaEeTeLpSvEcRvEvSvGvKnTgLlEvVrLlSlScQsIlRcEsGnLpKpGpIpDdSpVvFsFq...
ARKTIIAGNWKMNLSLKEAVFLAHSIREKIPSISKDKVSMVFPSTLHLENVSKILEGSSVIVGAQNCYHSGLAAFTGETSPDQLKEIGVKVVMVGHSERRQFLGESNFFCNDKIRFLLKNEFTVLYCVGETLSERESGKTLEVLSSQIREGLKGIDSVFFSNLILAYEPVWAIGTGKVATPSQAQEVHSFIRKEISGLFVGASSISESISILYGGSVKPDNIQDLLKEKDIDGGLVGGASQKISSFAGLF
4YMZ_1_k12
0
-2.4
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753
P00734
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdKeCwDaVeVeVeVeGaGlGaIlSqGsMlAlAlAvKvLvLcHvDvSvGpLgNgVyVfVyLfEhAqRaDqRaVhGhGfRqTwYdTwLdRaNdQpKlVqKnYiVdDtLqGgGfSwYwVaGaPfTpQlNqRlIlLvRvLlAcKvEvLlGpLwEdTkYdKwVfNfEdVpEfRwLaIwHeHqVdKpGlKaStYdPtFdRdGdPqFdPdPdVdWdNdPpIqTqYrLlDlHlNlNqFvWqRvTvMlDvDvMqGlRvEqIaPaSlDqAaPrWlKpArPpLcAnEqEvWqDlNqMaTfMqKvEvLvLlDvKvLrCgWpTdEpSvAnKs...
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEA...
6FWC_4_k12
0
-3
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174
P01632
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdLkQaLkQaEkSdGfPdGqLeVaKaPaSqEaTkLgSkLmTkCiTfViSpGpAdSqIcSlApNaSwYfYkGkVwWkVwRwQaSaPvGpKgGdLiEgWtVaGkSiIwAiYaRhGnNvSvNrSdGtSdTiYgYgNdPcSvLlKvSpRqAwTdVwShVdDdSrSvKrNsQmViSmLiRmLgTgSrVdTaAqAvDpTfAtLwYmYkCmAfRtRwQdLfLdDdDpGpTpGpYhQtWdAtAdFrDpVyWiGhQpGtTgMgVyTgVhSaSpAdSdTaKdGfPwSdVkFdPwLaAaPwSpSvGcTkAtAkLtGwCiLkVtKdDwYgFd...
QLQLQESGPGLVKPSETLSLTCTVSGASISANSYYGVWVRQSPGKGLEWVGSIAYRGNSNSGSTYYNPSLKSRATVSVDSSKNQVSLRLTSVTAADTALYYCARRQLLDDGTGYQWAAFDVWGQGTMVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKQSVLTQPPSVSEAPRQTVTISCSGNSSNIGRYPVNWYQQLPGKAPKLLIYSDNLRFSGVPDRFSGSKSGTTASLAIRDLLSEDEADYYCSTW...
3THM_3_k12
0
-2.5
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679
P12995
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMfLaNpPnNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIcDdYdDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GKO_1_k12
0
-1.9
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s685
P0DTC1
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Rin...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7C_1_k12
2
-6.1
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176
B2HSY2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6AXE_2_k12
0
-2.8
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174
P50033
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3D8P_1_k12
0
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s362
Q16602
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3N7S_1_k12
1
-13.1
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s205
P35550
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch...
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919636
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3776
A0R3D3
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3KK0_2_k12
0
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149370763
P24941
[CH1][Branch2][Ring1][Ring2][CH0][Branch1][S][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][=OH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH0][Ring2][Ring1][C][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][FH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][H]
O=C(NC1=CNNC1C(=O)NC1CCNCC1)c1c(F)cccc1F
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2VTQ_1_k12
1
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753
Q8P9V9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GKN_1_k12
0
-2.4
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s956
P23919
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH1][Ring1][O][CH2][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
CC1=CN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)NC1O
RdRfGaAfLeIeVeLeEdGeVfDaRlAlGcKlSvTvQlSlRvKvLlVqEvAvLcCvAvAvGpHaRqAeEeLeLaReFpPpEpRlSpTdEpIlGsKvLvLlSvScYcLqQqKvKvSdDdVdEdDlHvSvVnHlLlLsFrSlAvNsRqWvEvQcVqPvLvIvKvEvKrLrSvQvGrVyThLyVyVyDrRdYdAlFlSlGsVlAlFlTsGvAlKdEpNpFdSpLsDvWvCsKcQpPsDqVwGfLgPfKaPgDlLeVyLeFyLrQdLdQdLpAvDlAsAvKvRdGdEgRvYqEpNdGdAsFsQsEvRsAsLvRvCsFsHvQvLv...
RRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIATATEKPLGELWK
1E2G_1_k12
1
-8.3
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s608
Q6RUF5
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
CN1CN([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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PEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKTKNRFVV
5ZK9_3_k12
2
-6.6
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444205
P15208
[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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SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLALPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLDFAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPKLKTQGKCMPFFRAGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGLMAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFLAGDFRASEQILLATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKILGAFIQIITFRDYLPIVLGSE...
4GM7_1_k12
0
-4.1
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444205
P51448
[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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PGATLCLGHHAVPNGTIVKTITNDQIEVTNATELVQSSSTGEICDSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSACIRRSNNSFFSRLNWLTHLKFKYPALNVTMPNNEKFDKLYIWGVHHPGTDNDQIFPYAQASGRITVSTKRSQQTVIPNIGSRPRVRNIPSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSECITPNGSIPNDKPFQNVNRITYGACPRYVKQNTLKLATGMRNVPE
6AOS_1_k12
0
-3.9
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8172
P00396
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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IQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVHRTLLYGHAILLRHSYSGMYLCCLSTSKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDAAFQQTLWSVAPISSGSEAAQGYLIGGDVLRLLHGHMDECLTVPSGEHGEEQRRTVHYEGGAVSVHARSLWRLETLRVAWSGSHIRWGQPFRLRHVTTGKYLSLMKNLLLMDKEKADVKSTAFAFRSSKEGMGTSEIKYGDSICYIQHVDTGLWLTYQAVDQRKA...
4L4H_1_k12
0
-4.8
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8117
P35961
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8E7R_1_k12
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131706840
P28793
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7UUO_2_k12
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6XLP_4_k12
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444205
B1JS09
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1N8Y_1_k12
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439655
P00396
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O=C(O)[C@@H](O)[C@H](O)C(=O)O
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MKRLSLREAWPYLKDLQQDPLAVLLAWGRAHPRLFLPLPRFPLALIFDPEGVEGALLAEGTTKATFQYRALSRLTGRGLLTDWGESWKEARKALKDPFLPKNVRGYREAMEEEARAFFGEWRGEERDLDHEMLALSLRLLGRALFGKPLSPSLAEHALKALDRIMAQTRSPLALLDLAAEARFRKDRGALYREAEALIVHPPLSHLPRERALSEAVTLLVAGHETVASALTWSFLLLSHRPDWQKRVAESEEAALAAFQEALRLYPPAWILTRRLERPLLLGEDRLPPGTTLVLSPYVTQRLHFPDGEAFRPERFLEERG...
1N97_2_k12
0
-4.2
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s179
P48147
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Cc1cc(Cl)c(OCCOC2=CC=C([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC4CC4)ccc3Cl)C3CC3)CN2)c(Cl)c1
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3OAG_2_k12
1
-10.6
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s607
J9VS02
[NH0][Branch1][#C][CH2][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][Ring2]
OCCN1CCN(CCCS(O)(O)O)CC1
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MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRFNFMPWKAYRKATKEVK
5KGJ_3_k12
2
-5.5
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444205
P39434
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5O2N_2_k12
2
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s769
P15647
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CC(C)=CC=CC(C)=CC=CCC(C)CCCC(C)C=CC=C(C)CC[C@H](CCC(C)(C)O)C(C)(C)O
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5ETZ_2_k12
1
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174
P08263
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TDS_1_k12
0
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439162
229474
[CH2][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLDDWSNGIVRPLMEVYPYAYVFFIPFIFVVTFVMINLVVAIIVDMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVL...
6KE5_2_k12
0
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679
Q04609
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEV_1_k12
0
-2
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s716
P28822
[CH2][CH2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H][CH2][CH2][C@H1][Ring1][#C][CH1][NH0][Branch1][C][H][CH1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][NH0][Branch1][C][H][OH0][Ring1][N]
NNNCC(=O)N1CCC(C2NC(c3cccs3)NO2)CC1
GdDvDlRlElLvAqIlLlAvTqAvElNvLvLlEvDpRdPaLlAvDpIdSdVlDcDsLsAcKvGsAsGvIhSdRsPvTvFvYcFvYnFpPvSgKsEvAvVsLlLlTvLnLlDlRvVlVlNvQqAlDvMvAvLlQvTvLlAvEpNdPpApDpTdDdRpElNvMsWvRlTvGnIlNvVsFvFlEvTsFcGlSvHrKvAsVsTlRvAnGlQvAvAcRlAvTvSdVvEsVsAvEvLsWvSvTvFsMlQvKvWqIlAvYvTqAlAvVvIlDvAvEcRvDvRvGpAnAaPdRpTdLdPdAsHsEvLvAsTnAvLlNvLvMvNsEsRv...
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
3O8G_1_k12
1
-9.6
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679
O48652
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RHD_1_k12
0
-1.7
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s708
A8FLD3
[CH0][Branch2][Branch1][=Branch2][CH2][NH0][Branch2][Branch1][Ring1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@@][Branch1][C][FH0][CH2][CH2][Ring1][Ring2][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][C@H1][Branch1][...
CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c(OCCOCCOCCN3CCN(C4=C(N)NNC(c5ccccc5O)=C4)CC3)c2)SCN1
EdKvLqSdPaNaPdPpKlLqTlKvQlMlNvAqIlIlDvTqVlIqNcYdKaDpSpSvGrRhQrLlSqEpVcFqIqQdLdPqSdRcKvErLcPvEvYlYvEvLfIqRpKdPeVhDgFsKvKvIlKnEvRcIsRvNsHvKvYdRrShLvGvDsLsElKvDvVlMvLsLnClHvNsAqQcTvFvNpLhEpGpSdQvIsYnEvDsSsIvVvLsQnSvVsFsKvSvAsRnQvKvIsAvKvEvEvEdPdRdPaVpLqReSaVdNpSpRpEaPkSaQkVeIkFeCfNaRqSePqRaVwVkLwPkVwWwLqNhFrDvGgErPtQdPtYd...
EKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEEPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQR
6HAY_4_k12
1
-11.5
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444655
Q82P90
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NC(=[NH2+])c1ccccc1
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4NVC_1_k12
2
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8058
P34266
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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5XDO_4_k12
0
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s491
P50094
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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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4Z87_2_k12
1
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E8MF12
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176
P06239
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4RQ6_1_k12
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4251675
Q59288
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][OH0][H]
[NH2+]=C(NO)c1ccc(F)cc1
SdMvSvVdKdKdPdKdRdDdDcSvKcDvLlAvLlClSvMvIlLlTvEvMlEcTpHpEpDlAlWvPvFaLaLdPwVdNdLpKvLpVdPpGpYlKpKvVqIlKvKdPtMaDgFsSvTvIlRvEvKcLsSvSvGvQvYdPpNdLdEvTvFsAvLvDrVvRvLsVnFlDvNsCqEvTsFpNdEdDcDpSdDsIsGnRvAsGsHvNvMsRvKvYvFsEvKvKsWvTvDvTvFpKd
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
4CUP_2_k12
2
-5.4
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679
Q65900
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHlLpAdTdHpNvDqWvAvNqLwVdWdEdDdSvSlRlDrLiLtViSgSgThTpAdQgGgCdDfTdIaAaRqCdDqCaQqTwGwVwYkYqCfSvSvRvRrKdHiYgPiVwSgFkSdKfPwSaLwIdFfVaEdAdSaEpYrYgPhAgRdYtQhSgHgLkMiLkAtVfGaHaShEhPpGvDqCwGhGiIfLtRaCdQpHrGtVtVqGfItVfSdTgGgGdNpGrLmVtGmFgArDgVdRnDvLvLpWcLsDhEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H4P_2_k12
0
-2
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s364
Q99289
[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
MdIeSeLeIeAaAeLaAeVpDpRqVfIgGaMaEpNlAeMgPpWfNdLfPvAvDvLvAvWvFvKcRvNvTaLaNqKaPeVeIeMeGeRpHsTvWcEvShIvGpRdPdLdPpGrRyKaNyIeIyLeSdScQdPdGdTdDdDvRvVhThWyVdKhSdVpDvEvAsIvAvAvCrGpDdVdPpEyIyMyVyIyGdGdGqRvVsYqEvQvFcLvPvKvAdQfKkLyYwLyTkHyIwDhAdEdVdEdGhDdTgHgFhPdDdYdEdPvDvDqWkEdSwVdFdSkEdFwHdDqAaDdApQrNgShHtSiYmAmFiEiImLiEgRgRd
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYAFEILERR
7FQ2_1_k12
1
-11.6
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s739
P13726
[NH0][Branch1][C][H][C@@H1][Branch1][=N][NH0][Branch1][C][H][C@@H1][Branch1][Ring1][CH2][CH3][CH2][OH0][H][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][=C][=CH0][Ring1][S][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring1][=N][N...
CC[C@@H](CO)N[C@@H]1NC(NCc2ccc(C3C=CC=CN3)cc2)=C2NCN(C(C)C)C2N1
DdSdVdEdCdPdFaCaDaEaVpSvKqYwEdKfLdAdKfIdGdQdFlGpEtVkFtKwAtRaHrRvKpTpGrQqKiVkAiLkKrKwVdLdMcEpNpEpKpEpGpFdPdIvTlAvLvRqElIvKvIlLlQvLvLdKdHdEqNaVaVwNhLfIpEgIkChRqThKcGdStIiYiLtViFtDrFdCaEdHfDfLqAlGvLlLlSqNdVpLvVqKdFdTdLlSqEqIlKlRqVlMlQlMsLvLlNvGsLlYvYrIvHvRvNvKqIkLdHqRqDeMqKdArArNqVwLtIaThRpDqGfVhLiKhLgAdDdFsGsLvAmRhAgFdSd...
DSVECPFCDEVSKYEKLAKIGQFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLAPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGM
3LQ5_1_k12
1
-7.8
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12000813
Q9F663
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753
O00255
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4FZ9_2_k12
0
-3.4
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s620
P15121
[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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EFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSRWTTLLIRNPCRKILEELYSTSY
5PGW_1_k12
1
-11.8
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s730
P07097
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H]...
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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SIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQA...
2WL5_2_k12
2
-6.9
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71737838
Q51948
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4L1T_1_k12
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51557235
Q9I6R6
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5232593
Q6RUV5
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1UUX_1_k12
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71622125
P00327
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5ADR_2_k12
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176
P39214
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7W0W_1_k12
0
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s596
Q8DIQ1
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8GN1_5_k12
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753
P53686
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTD...
3W09_2_k12
0
-3.4
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867
P00918
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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HTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRKLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQ...
5KYC_2_k12
2
-5.5
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174
P82114
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTA
8PTR_1_k12
0
-3
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174
P84155
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPV...
4BC5_1_k12
0
-2.9
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753
P03367
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G6C_1_k12
0
-3
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s227
P0DJU1
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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LPEDPKWEFPRDKLTLGKPLGEGQVVMAEAVGIDKPKEAVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLRARRPPGPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARNVLVTENNVMKIADFGLARDINNIDYYKETTNGRLPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLT
4J97_1_k12
2
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s560
O14965
[ClH0][CH1][NH0][Branch1][C][H][CH1][SH0][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring1][O][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][NH0][Ring2][Ring1][O][H]
Oc1cccc(CNC2=C3C(c4ccccc4)=CSC3NC(Cl)N2)c1
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LSLTADQMVSALLDAEPPILYSFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAH
7SFO_1_k12
1
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439730
A0A0E4AFG7
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C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
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5XQO_2_k12
0
-4.8
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753
P0A9B5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2W97_1_k12
0
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753
Q5R6Y2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GT6_3_k12
0
-2.1
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174
Q13627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3UP2_2_k12
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6UAP_3_k12
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444205
P04818
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7N4I_1_k12
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s678
P35968
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC[C@H](C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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4HWL_4_k12
1
-10
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s849
P51570
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH1][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][=Branch2][H][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][ClH0][C@@H1][C@@H1][Branch1][=Branch1][NH0][Ring2][Ring1][O][H][CH2][CH2]...
O=C1CCC[C@@H]2NC(NC3Nc4ccccc4O3)N[C@@H](C3NNC=C3Cl)[C@@H]12
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7S49_2_k12
1
-9.8
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444279
P06009
[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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MYHGALAQHLDIAQLVWYAQWLVIWTVVLLYLRREDRREGYPLVEPLGLVKLAPEDGQVYELPYPKTFVLPHGGTVTVPRRRPETRELKLAQTDGFEGAPLQPTGNPLVDAVGPASYAERAEVVDATVDGKAKIVPLRVATDFSIAEGDVDPRGLPVVAADGVEAGTVTDLWVDRSEHYFRYLELSVAGSARTALIPLGFCDVKKDKIVVTSILSEQFANVPRLQSRDQITLREEDKVSAYYAGGLLYATPERAESLLALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPF...
6ZI5_5_k12
0
-4.6
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177
P47205
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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753
O96013
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OBD_2_k12
0
-3.2
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6992104
P0DTC1
[C@H1][Branch1][Ring1][OH0][H][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][#C]
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4LED_1_k12
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444205
P0DOX8
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5CUS_1_k12
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125409
P0DTC1
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O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O
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1B3V_2_k12
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82313
479000
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7ACX_1_k12
2
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117640358
Q03181
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O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccc(F)c2)cc1)C1CC1
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5U45_4_k12
1
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53904416
P19821
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH1][=CH1][CH1][=CH1][CH3]
CC=CC=CCCCCCCCCC
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3F3A_3_k12
2
-5.5
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5564
Q6GI75
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4ALI_2_k12
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124886
P46430
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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4PNF_1_k12
2
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s207
P07900
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N[C@H](O)CCC(=O)N[C@@H]1c2ccccc2-c2c(C3NC4=C(CNC=C4)N3)cccc21
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2YKB_1_k12
1
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311
P07984
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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6RGA_1_k12
2
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174
P23687
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8AHY_1_k12
0
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5288845
P37545
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
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3GG7_2_k12
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753
P00491
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GB9_1_k12
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1567
P03369
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3CBO_1_k12
0
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s701
P71411
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=N][NH0][Branch1][C][H][C@H1][Branch1][Ring1][CH2][CH3][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][CH0][=CH0][NH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH2][CH0][Branch1][C][CH3][=CH1][NH0]...
CC[C@@H](NC(=O)C1=C2NC=C(C)CN2NC1)c1ccc(OC(F)(F)F)cc1
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GHASDDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREH...
5XKM_1_k12
1
-10.1
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174
P13751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MRIPLVGKDSIESKDIGFTLIHEHLRAFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGCGRDIRFMEKVVKATGINLVAGTGIFIFIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGLSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS
8SFM_1_k12
0
-2.4
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880
P17707
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPESQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSKCEGFKRLDCQSAMFNDYNFVFTSFAKAHFFEGTEKLLEVWFSRQQQGSGDLRTIPRSEWDILLKDVQCSIISVTKTDKQEAYVLSE
3DZ2_1_k12
0
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439352
P0C0Y9
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7M3Q_2_k12
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s90
P08235
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2ABI_1_k12
1
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s59
P06715
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1GET_1_k12
1
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4HLZ_4_k12
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4K0X_1_k12
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s698
Q02127
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3KVJ_5_k12
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155803737
O02697
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Cc1ccc(Sc2cc(C(=O)n3cc4ccccc4c3)ccc2O)cc1C
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7LT0_1_k12
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446996
P02867
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1LGB_3_k12
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445184
P06213
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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GEVCPGMDIRNNLTRLHELENCSVIEGHLQILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYALVIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNHIVLNKDDNEECGDICNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECLGNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPK
3W13_2_k12
0
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137943616
P0AEG4
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c1cc(-c2ccc(CNC3CCCCC3)cc2)cs1
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8U59_1_k12
1
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