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
90655273
Q24372
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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AMSKITFKDIYIDGNKITEDSRKAIYLLPPQPLKYASNTWIYKTMPTMNQWLKDIEVQKKMHLNQSSYHLSFSFPANEKIDEVLLEKIRELGFQIGVLELYVIEAKALKELSRKRDVDIQLVSSNNINDYLHVYDAFARPFGDSYANMVKQHIYSSYNLDDIERLVAYVNHQPVGIVDIIMTDKTIEIDGFGVLEEFQHQGIGSEIQAYVGRMANERPVILVADGKDTAKDMYLRQGYVYQGFKYHILKENI
3FRM_1_k12
2
-5.2
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6503
D7BPX0
[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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SIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELRDGDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGTENKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAFNVINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKYGKDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASEFYRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDDWAAWSKFTANVGIQIVGDDLT...
1TE6_1_k12
0
-3.8
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4369116
P29474
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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6PP1_3_k12
1
-7.4
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447560
P55245
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1O6R_1_k12
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448032
P19491
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CCOCCOCCOCCOCCOCCOCCOCCO
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4AWS_4_k12
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130737225
Q4WUR1
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7THU_9_k12
0
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3LIF_2_k12
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6W82_1_k12
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8117
P96787
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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P24666
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5V90_1_k12
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6RS9_3_k12
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3NOK_3_k12
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169409214
P02722
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1OKC_4_k12
0
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449607
Q9Y697
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O=CCOCCOCCOCCOCCOCCOCCO
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4UC1_4_k12
0
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64960
P22340
[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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1OH2_1_k12
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8629
P0A2K1
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7VA8_1_k12
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8PFF_1_k12
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s101
P9WKD3
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NC1=CCN([C@@H]2O[C@H](COS(O)(O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)C(=O)N1
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NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNSGKAPRAQYVLAEQVTRLVHGEEGLQAAKRITECL...
6HB5_2_k12
1
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s85
P11838
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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GSFNELNAINENIRDDLSALLKSDFFKYFRLDLYKQCSFWDANDGLCLNRACSVDVVEDWDTLPEYWQPEILGSFNNDTMKEADDSDDECKFLDQLCQTSKKPVDIEDTINYCDVNDFNGKNAVLIDLTANPERFTGYGGKQAGQIWSTIYQDNCFTIGETGESLAKDAFYRLVSGFHASIGTHLSKEYLNTKTGKWEPNLDLFMARIGNFPDRVTNMYFNYAVVAKALWKIQPYLPEFSFCDLVNKEIKNKMDNVISQLDTKIFNEDLVFANDLSLTLKDEFRSRFKNVTKIMDCVQCDRCRLWGKIQTTGYATALKIL...
1RP4_2_k12
1
-10.9
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3776
450038
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4FTA_2_k12
0
-2.8
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[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3SAY_3_k12
0
-2.4
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GS1_1_k12
0
-2.5
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s618
D3TTC2
[CH0][=CH1][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][O][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][P][H]
NC(=O)c1ccc2c(c1)SC(N)N2
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
6GD4_2_k12
2
-6.5
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6N1X_2_k12
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6FGU_1_k12
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92824
P00720
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444205
P27487
[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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2P8S_1_k12
0
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174
P80025
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GVEVLEVRTGPDAITQIEAYLNPRMGNNNPTDELYGYSADINVASSKASDNPNATTLPTYSVAVIKLPMLNEDMTCDTLLMWEAVSVKTEVMGISSLVNLHQGGKYIYGSSSGTIPVQGTTLHMFSVGGEPLELQGLVASSTTTYPTDMVTIKNMKPVNQALDPNAKALLDKDGKYPVEVWSPDPSKNENTRYYGSFTGGATTPPVMQFTNSVTTVLLDENGVGPLCKGDKLFLSAVDIVGIHTNYSESQNWRGLPRYFNVTLRKRVVKNPYP
4POQ_1_k12
0
-2.7
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74391555
Q16740
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C...
NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=S)Nc1c(F)cccc1F
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MADPEELFTKLERIGKGGEVFKGIDNRTQQVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSSYVTKYYGSYLKGSKLWIIMEYLGGGSALDLLRAGPFDEFQIATMLKEILKGLDYLHSEKKIHRDIKAANVLLSEQGDVKLAAFGVAGQLTDTQIKRNTFVGTPFWMAPEVIQQSAYDSKADIWSLGITAIELAKGEPPNSDMHPMRVLFLIPKNNPPTLVGDFTKSFKEFIDACLNKDPSFRPTAKELLKHKFIVKNSKKTSYLTELIDRFKRWKAE
4FZF_1_k12
1
-8.5
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8117
P39900
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3LIK_1_k12
0
-3
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s30
Q92835
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5Z6K_1_k12
1
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284
Q57857
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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ALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVERQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQG...
4H4T_1_k12
0
-2.3
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174
Q05470
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DIEADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQCIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWEPLVERLYLVCGEEGAGGGSLVGERHFVHQFKGECYFTNGTQRIRLVTRYIYNREEYLRFDSDVGEYRAVTELGRHSAEYYNKQYLERTRAELDTACRHNYEETEVPTSLRRLEQPNVAISLSNTLVCSVTDFYPAKIKV...
6BLR_1_k12
0
-2.4
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5287702
Q9HXE3
[CH2][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][H]
NC(=[NH2+])NCCC[C@H](N)C(=O)O
HdHdHaHaHdHePaIaEeAwDaYeLeVeIeGaAlGaIlAlGsAlSlTqGlYlWqLqSlAlHpGiRaVyVeVyLfEaRqEaApQdPrGcYlHaSdTlGvRaSaApAqHkYqTdVlAlYdGfTdPlQqVlRsAlLlTlAvAlScRvAvFcFqDqNpPnPdApGpFlCfEdHdPrLfLkSdPwRfPkEeMkVaVwDaFqSpDpDdPvEvElLqRvRvQsYqEvSsGrKcAvLsVqPvQpMkRdLkLfDaAlEvQvAvCcSvIqVvPvVqLfRdRsDvKrVtFgGtAiTiYiDhPrTrGmAiDgIgDpTsDvArLnHsQvGsYs...
HHHHHHPIEADYLVIGAGIAGASTGYWLSAHGRVVVLEREAQPGYHSTGRSAAHYTVAYGTPQVRALTAASRAFFDNPPAGFCEHPLLSPRPEMVVDFSDDPEELRRQYESGKALVPQMRLLDAEQACSIVPVLRRDKVFGATYDPTGADIDTDALHQGYLRGIRRNQGQVLCNHEALEIRRVDGAWEVRCDAGSYRAAVLVNAAGAWCDAIAGLAGVRPLGLQPKRRSAFIFAPPPGIDCHDWPMLVSLDESFYLKPDAGMLLGSPANADPVEAHDVQPEQLDIATGMYLIEEATTLTIRRPEHTWAGLRSFVADGDLV...
3NYE_1_k12
2
-6.3
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166319509
P41595
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][N][Ring1][=Branch1][CH2][C@H1][Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][CH2][Ring2][Ring1][N]
COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIpGdHwSdMqQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMcRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
7GFZ_2_k12
1
-7.4
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445184
P01857
[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
PdDdLdLqGdDlDvSqVkFdLkFaPfPfKaPlKvDqTlLqMdIdSvRhTfPtEkViTkCiVkVgVwDfVaSdDpEpDfGdEdVkKdFkNwWkYdVwDlGnVhEtVdHdNpAkKdTwKdPpRwEdEdQdYpNpSgTiYiRiVtVmSiViLdTgVdLdHsQvDsWqLlNvGwKiEkYmKwCiKwViSdNtKpAvLdPpRgPtIhEiKdTiIdSgKpAdKdGdQdPwRwEdPwQdVkYdTkLdPdPfSdRpDvEcLlTvKdNqQkVtSkLiTkCiLkViKdGdFgYpPdSqDrIkAdVkEfWkEdSfNpGnQhPgEdNpNaYk...
PDLLGDDSVFLFPPKPKDTLMISRTPEVTCVVVDVSDEDGEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPRPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
3WJL_1_k12
0
-3.5
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753
P59667
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVaLeYeFeIfGeLcGeLfYaDeEnRvDqIgTdVpKvGrLlEvIlAlKlKpCwDpYaVeFeAeEeFeYfTqSfLdMrAnGhTyTdLqGvRvInQcKvLsIsGvKhErIyRhVyLdSyRpEcDcVcEvLpNpFpEvNpIpVpLlPvLvAqKvEpNtDgVyAyFyLyTyPyGaDfPrLpVpAsTdTpHcAvEvLvRcIvRvAcKvRvAsGvVhEhSyYdVyIdHhAtPhShIpYlSpAlVcGvIlTlGlLaHdIsYvKqFaGdKdSeAeTeVlAdYdPaKdGdNpWrFhPdTdSvYrYlDvVvIlKvEvNsAqEvRvGqLg...
MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPKGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2E08_2_k12
0
-2.2
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753
P08709
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdQfGlLqAfGfLeRaNdLpGaNqTcClFlMvNrSqIvLlQsCqLqSlNqTpRvEvLsRlDvYcClLvQvRvLvYlMvRvDqLaHpHdGdSaNdAlHlTqAcLlVlEvElFsAsKvLvIsQvTdIsWgTvSdSdPhNlDhVyVdSyPsSvEsFnKlTsQnIlQcRsYqApPvRvFsVpGdYhNfQhQdDhAnQvEvFvLvRvFsLsLlDvGsLvHqNvErVrNfRnVqTpLdRaPdKdPdEdNdLpDvHvLdPdDvDlEvKvGvRvQvMvWvRvKnYvLsEsRgEgDpSgRpIsGcDlLaFqVkGfQkLkKkSkSwLkTa...
AQGLAGLRNLGNTCFMNSILQCLSNTRELRDYCLQRLYMRDLHHGSNAHTALVEEFAKLIQTIWTSSPNDVVSPSEFKTQIQRYAPRFVGYNQQDAQEFLRFLLDGLHNEVNRVTLRPKPENLDHLPDDEKGRQMWRKYLEREDSRIGDLFVGQLKSSLTCTDCGYCSTVFDPFWDLSLPIAKPEVTLMDCMRLFTKEDVLDGDEKPTCCRCRGRKRCIKKFSIQRFPKILVLHLKRFSESTSKLTTFVNFPLRDLDLREFASENHAVYNLYAVSNHSGTTMGGHYTAYCRSPGTGEWHTFNDSSVTPMSSSQVRTSDAY...
3V6C_1_k12
0
-4.3
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753
P60175
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RKFFVGGNWKMNGRKQSLGELIGTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNMKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQSRKFFVGGNWKMNGRKQSLGELIGTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGE...
7T0Q_1_k12
0
-4.3
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445184
P28482
[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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GGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEEPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSP
2J6E_2_k12
0
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2E07_1_k12
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6H9I_1_k12
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s1114
Q32ZE1
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7GA1_2_k12
2
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169410061
Q3YWA3
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3O5R_1_k12
1
-9.5
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s714
P16544
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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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SGTLYIVSAPSGAGKTSLVKALLDAAPEVRVSVSHTTRGMRPGEVDGVNYHFTSREEFLAMLERNEFLEHAEVFGNLYGTSQRWVEKTLAEGLDLILEIDWQGAQQVRRLMPEAQSIFILPPSQEALRQRLSDEVIERRMREAVSEMSHYVEYDHLVINDDFAHALDDLKAIFRARQLRQDAQQQRHAELLGRLLAG
7U5F_1_k12
1
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439710
Q7BSH1
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2QLX_2_k12
2
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42627345
P19870
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O=C[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2INV_1_k12
2
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64960
P22534
[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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7KW6_2_k12
2
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79015
P15090
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7G1V_1_k12
0
-2.3
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3DN8_3_k12
0
-1.9
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444205
P12497
[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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ARNPITITPQFDCGATNSQQYVARSGDTLTKIAQEIYHDVVGVCDIARANNLADPNRIDAGTPYTIPINCQTYDRNSCL
6Q40_1_k12
0
-4.5
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760
A7ZYY6
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH1][=OH0][OH0][H]
O=CC(=O)O
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HMDIIFYHPTFDTQWWIEALRKAIPQARVRAWKSGDNDSADYALVWHPPVEMLAGRDLKAVFALGAGVDSILSKLQAHPEMLNPSVPLFRLEDTGMGEQMQEYAVSQVLHWFRRFDDYRIQQNSSHWQPLPEYHREDFTIGILGAGVLGSKVAQSLQTWRFPLRCWSRTRKSWPGVQSFAGREELSAFLSQCRVLINLLPNTPETVGIINQQLLEKLPDGAYLLNLARGVHVVEDDLLAALDSGKVKGAMLDVFNREPLPPESPLWQHPRVTITPHVAAITRPAEAVEYISRTIAQLEKGEKVCGQVDRARGY
6OVL_1_k12
0
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9983
P0A6C0
[CH1][=CH0][Branch1][=Branch1][CH1][=CH1][CH2][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#C]
COc1cc(C=CCO)ccc1O
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MDAATAVELLDAQPQVWHHFLGYINSMTLQCALELDIADVIHRHGHPIPLNQLAAALEIPQTKAPFLSRLMRMLVHLGYFTQVITKPVLPSYWLAPLSRLLLKQNPYNARSLTFCSVHEHLVDPWRQMSAWLRTGKEDGKDTPNAFAFAHEGKKVYEVCSEDANFSQLFSEGMAGDSWLFSRALVSKCRDAFEGLSSLVDVGGGTGNTSKVIAETFPNIHCTVFDLPHVVSGPKQTHPNLDYESGNMFTDEIPHADAVLFKWVLCDWPDEPVLKMLKQCKKALTKKGKLMIADHVLDHESCNDSNSMGTSLILDMLFMSF...
4E70_1_k12
2
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7Q1M_4_k12
0
-3.5
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7H49_1_k12
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444205
P81180
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3GXZ_3_k12
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445395
A0A4P1LYC9
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4Z9R_1_k12
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s85
Q9I4X3
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][O][NH0][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][S]
Nc1cc(Cl)ccc1N1C=CNC1
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PRPLRLPDGPPCSQRSKFLLMDALKLSIEDPGIPLYDAIKCMRTFFGWKEPNVVKPHEKGINPNYLLSWKQVLAELQDIENEEKIPRTKNMKKTSQLKWALGEPELRSLASWIQNEFNKACELTDSSWIELDEIGEDAAPIEHIASMRRNYFTAEVSHCRATEYIMKGVYINTALLNASCAAMDDFQLIPMISKCRTKEGRRKTNLYGFIIKGRSHLRNDTDVVNFVSMEFSLTDPRLEPHKWEKYCVLEVGDMLLRSAIGHVSRPMFLYVRTNGTSKIKMKWGMEMRRCLLQSLQQIESMIEAESSVKEKDMTKEFFEN...
5IFB_1_k12
2
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753
P9WPP7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MQZ_1_k12
0
-2.9
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67448186
P0AEX9
[CH3][CH0][=CH0][CH0][=Branch2][Ring2][C][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][O][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][N][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][Ring2][CH0][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][Branch2...
Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12
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EEFQCLNRIEEGTYGVVYRAKDEIVALKRLKMEKEKEGFPITSLREINTILKAQHPNIVTVREIVVGSNMDKIYIVMNYVEHDLKSLMETMKQPFLPGEVKTLMIQLLRGVKHLHDNWILHRDLKTSNLLLSHAGILKVGDFGLAREYGSPLKAYTPVVVTLWYRAPELLLGAKEYSTAVDMWSVGCIFGELLTQKPLFPGKSEIDQINKVFKDLGTPSEKIWPGYSELPAVKKMTFSEHPYRKRFGALLSDQGFDLMNKFLTYFPGRRISAEDGLKHEYFRETPLPIDPSMFPK
7UKZ_1_k12
1
-9.6
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s155
P83791
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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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4HOF_2_k12
1
-11.5
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74389716
P00437
[CH1][=CH0][Branch1][O][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][C][BrH0][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][P][BrH0]
Oc1c(Br)cc(C=Cc2ccccc2)cc1Br
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PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
3CN1_1_k12
0
-4.7
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[0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P34913
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LYFQSMKRIQIIDSHTGGEPTRLVVSGFPSLGSGTMAERRDVLAREYDRYRTACILEPRGSDVLVGALLCEPVSPDAAAGVIFFNNSGYLGMCGHGTIGVVRTLHHMGRIGPGVHRIETPVGTVEATLHDDLSVSVRNVLAYRHAKDVALDVPGYGPVRGDIAWGGNWFFLISDHGQRVAGDNVAALTAYASAVREGLERAGITGANGGEIDHIELFADDPEHDSRSFVLCPGLRSPCGTGTSAKLACLAADGKLAPGAVWRQASVIGSVFHASYVQAEGGIVPTIRGSAHLSAEATLLIEDDDPFRWGIVLYFQSMKRI...
4Q60_2_k12
0
-3.6
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174
P45024
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ASRATPENYLFQGRQECYAFNGTQRFLERYIYNREEFARFDSDVGEFRAVTELGRPAAEYWNSQKDILEEKRAVPDRMCRHNYELGGPMTLQRRVQPRVNVSPSKKGPLQHHNLLVCHVTDFYPGSIQVRWFLNGQEETAGVVSTNLIRNGDWTFQILVMLEMTPQQGDVYTCQVEHTSLDSPVTVEWKPQALSIQEGENATMNCSYKTSINNLQWYRQNSGRGLVHLILIRSNEREKHSGRLRVTLDTSKKSSSLLITASRAADTASYFCATDKKGGATNKLIFGTGTLLAVQPNIQNPDPAVYQLRDSKSSDKSVCLF...
7T2B_2_k12
0
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s1046
O75151
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CONC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CS[C@@H](N)N1
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TCPFYKKIPGTGFTVDAFQYGVVEGCTAYFLTHFHSDHYAGLSKHFTFPVYCSEITGNLLKNKLHVQEQYIHPLPLDTECIVNGVKVVLLDANHCPGAVMILFYLPNGTVILHTGDFRADPSMERSLLADQKVHMLYLDTTYCSPEYTFPSQQEVIRFAINTAFEAVTLNPHALVVCGTYSIGKEKVFLAIADVLGSKVGMSQEKYKTLQCLNIPEINSLITTDMCSSLVHLLPMMQINFKGLQSHLKKCGGKYNQILAFRPTGWTHSNKFTRIADVIPQTKGNISIYGIPYSEHSSYLEMKRFVQWLKPQKIIPTVNVG...
5NZY_1_k12
2
-6.5
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s140
P0DTC1
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2]
COc1ccc(NC(=O)NC2=CCNC=C2)cc1
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5S2G_1_k12
2
-6.2
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176
D0X4R4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6DIL_1_k12
0
-1.8
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s401
P12238
[NH0][Branch1][C][H][CH0][Branch2][Branch2][Branch2][NH0][Branch2][Branch2][Ring1][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch2][=Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch2][Branch1][S][NH0][Branch2][Branch1][O][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][B...
CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C4NC(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7NC(NC(=O)C8NC=CN8C)=CN7C)cn6C)cn5C)=CN4C)cn3C)cn2C)cn1C
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GQQYSSAPLRTVKEVQFGLFSPEEVRAISVAKIRFPETMDETQTRAKIGGLNDPRLGSIDRNLKCQTCQEGMNECPGHFGHIDLAKPVFHVGFIAKIKKVCECVCMHCGKLLLDEHNELMRQALAIKDSKKRFAAIWTLCKTKMVCETDVPLVSRGGCGNTQPTIRKDGLKLVGSWKLRVLSTEEILNIFKHISVKDFTSLGFNEVFSRPEWMILTCLPVPPPPVRPSRGEDDLTFKLADILKANISLETLEHNGAPHHAIEEAESLLQFHVATYMDNDIAGQPQALQKSGRPVKSIRARLKGKEGRIRGNLMGKRVDFS...
7RIY_1_k12
2
-5.6
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753
P02749
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QRDLSVELGVASNFAILAKAGISSVPDSAILGDIGVSPAAATYITGFGLTQDSTTYATSPQVTGMIYAADYSTPTPNYLAAAVANAETAYNQAAGFVDPDFLELGAGELRDQTLVPGLYKWTSSVSVPTDLTFEGNGDATWVFQIAGGLSMADGVAFTLAGGANSTNIAFQVGDDVTVGKGAHFEGVLLAKRFVTLQTGSSLNGRVLSQTEVALQKATVNSPFVPAPEVVQ
3UYU_1_k12
0
-4.2
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8117
Q9Z2V5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5GSM_2_k12
0
-3.2
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s305
P13035
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][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][Branch2]
CC=CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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METKDLIVIGGGINGAGIAADAAGRGLSVLMLEAQDLACATSSASSKLIHGGLRYLEHYEFRLVSEALAEREVLLKMAPHIAFPMRFRLPHRPHLRPAWMIRIGLFMYDHLGKRTSLPGSTGLRFGANSVLKPEIKRGFEYSDCWVDDARLVLANAQMVVRKGGEVLTRTRATSARRENGLWIVEAEDIDTGKKYSWQARGLVNATGPWVKQFFDDGMHLPSPYGIRLIKGSHIVVPRVHTQKQAYILQNEDKRIVFVIPWMDEFSIIGTTDVEYKGDPKAVKIEESEINYLLNVYNTHFKKQLSRDDIVWTYSGVRPLC...
2R4J_3_k12
2
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2JHD_1_k12
0
-4.4
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62551
P9WIL5
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
EdWvEvAvLvEvKvKvLvAvAvLvEvSvKvXvQvAvLvEvKvKvLvEvAvLvEvHvGd
EWEALEKKLAALESKXQALEKKLEALEHG
5U9T_1_k12
0
-2.4
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92170489
359783
[CH0][Branch1][O][C@@H1][NH0][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1CCC[C@@H]1c1c[nH]c2ccccc12
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SVVSIPINNAGFEDPFIEVVDDYTVDTPPGWTTYNPNNLVPEKRTTWTSNNGVGYVGPGTQFYNQLAPEGRNIGYIYLAQKPGSGVAGFEQILDATLEPDTNYTLKVDVGNLAGTFKGLSFAGFPGYRVELLAGDTVLAADHNNLFIKEGEFKTSTVTYTSTAKDLHLGQKLGIRLVNLLQDKFSGLDFDNVRLTAEPT
6ADU_1_k12
1
-9.5
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753
P05413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AHPLLGGAVELPDRGGHVYPARLGVRHHPWLGEHALLGAAILPGAAYAELALWAGRRDGAGRIEELTLDAPLVVADESAAQLRLVVGPADAEGRRQLTVHSRADGADADTAWTRHAQGTLVPADADAAWSGEPGAPWPPAGAEPVEVAGLYDRFADRGYQYGPSFRGVRAAWRAGDTVYAEVALPVPQPGSPRFGVHPALLDAAFQAMSLGAFFPEDGQVRMPFALRGVSSSGVGADRLRVTISPAGAEAVRIACVDERGNPVVVIDSLVARAVPVEALTPGTPGIPGAGDGALHHVAWTARPEPGVAAVQRWAVVGAAD...
8G7W_1_k12
0
-4.2
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446626
P48736
[CH1][=CH0][Branch1][O][C@@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][N]
C[C@@H](C(=O)O)c1ccccc1
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1KEC_1_k12
2
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s941
P51570
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][OH0][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring1][O][H]
NCC1NC(C=O)=CO1
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ASEFGVVLSVDALKLSRGSHSKHELSLVEVTHYTDPEVLAIVKDFHVRGNFASLPEFAERTFVSAVPLAHLEKFENKEVLFRPGFSSVINISSSHNFSRERLPSGINFCDKNKLSIRTIEKLLVNAFSSPDPGSVRRPYPSGGALYPIEVFLCRLSENTENWQAGTNVYHYLPLSQALEPVATCNTQSLYRSLSGGDSERLGKPHFALVYCIIFEKALFKYRYRGYRMALMETGSMYQNAVLVADQIGLKNRVWAGYTDSYVAKTMNLDQRTVAPLIVQFFGDVN
6GRG_3_k12
0
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90263
O97776
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAEPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEADVL...
5HJR_7_k12
0
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s83
Q05127
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1UXP_2_k12
1
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445395
P11439
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2WC1_1_k12
1
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753
P19836
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TIQGSIVAIVTPMLKDGGVDWKSLEKLVEWHIEQGTNSIVAVGTTGEASTLSMEEHTQVIKEIIRVANKRIPIIAGTGANSTREAIELTKAAKDLGADAALLVTPYYNKPTQEGLYQHYKAIAEAVELPLILYNVPGRTGVDLSNDTAVRLAEIPNIVGIKDATGDVPRGKALIDALNGKMAVYSGDDETAWELMLLGADGNISVTANIAPKAMSEVCAVAIAKDEQQAKTLNNKIANLHNILFCESNPIPVKWALHEMGLIDTGIRLPLTPLAEQYREPLRNALKDAGII
3RK8_2_k12
0
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s2
D7GXF9
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OCCN1CCN(CCS(O)(O)O)CC1
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8EP4_2_k12
0
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s652
Q9UNA4
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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4EBC_1_k12
2
-5.7
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174
P21695
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdGdNfNqClLvDvAlAvKvAvCqNcLvDdDpTvCsKvKvYlRlSvAqYlIvTvPqClTqTdSaMdSvNvEgVrCgNdRqRlKsCnHlKvAsLlRlQcFnFlDvKpVdPdAcKvHnSvYvGsMlLqFlCaSdCdRdDdIlAvCnTlEvRsRnRqQpTsIsVpPcVvCrShYaEdEdRpEdRaPaNqCvLvSvLlQvDvSvClKvTvNdYvIqCsRvSvRlLvAvDlFqFcTqNfClQpPaEdSpRvSdVpSlNrCtLpKvEpNdYlAvDsCnLvLsAsYlSsGsLcIrGsTpVqMqThPkNgYdVdDdSsSvSaLpSqVi...
KGNNCLDAAKACNLDDTCKKYRSAYITPCTTSMSNEVCNRRKCHKALRQFFDKVPAKHSYGMLFCSCRDIACTERRRQTIVPVCSYEERERPNCLSLQDSCKTNYICRSRLADFFTNCQPESRSVSNCLKENYADCLLAYSGLIGTVMTPNYVDSSSLSVAPWCDCSNSGNDLEDCLKFLNFFKDNTCLKNAIQAFGNGS
2V5E_1_k12
0
-2.6
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFfPdRwVwKaNfWpEvLvGrSdIiTaYgDfTpLlClAvQqSfQpQdDdGdPqCdTdPpRvRdCdLpGlSpLdVpLdPrPvAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqSpGpShQpAvHsEvEvRvLsQvEvVqEnAvEvVcAvSvTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNaAePqRqCdVlGqRnIlQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLgRgSwAyIkTyVfFyPhQwRdAhPd...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
5ADJ_2_k12
0
-3.8
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s37
Q9BVS4
[OH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH1][CH1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][CH2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
O=C(Cc1ccc2ccccc2c1)NC1C=CC=CN1
GdKdVfNdVwAdKfLaRdYdMdSdRpDlDlFlRlVlLlTvAlVqEvMvGqMlKvNpHdEpIfVrPaGlSvLsIsAcSvIsAsSvLdKpHsGvGvCsNvKvVsLvRvEvLcVvKvHvKvLqIkAdWwEdRdTdKpTvVdQtGhYiRhLgTdNpAnGnYlDvYsLnAwLqKvTvLcSvSvRvQqVnVfEgStVwGgNdQfMdGaVaGaKpEfSwDtIwYtIwVtAaNgEpEvGrQdQiFwAiLkKiLqHgRfLpGlRpTdSdFdRdNpLpHpNsVsSvWrLqYvLvSlRqLvSlAqMvKlEcFlAlYvMqKcAlLcYvEvRv...
GKVNVAKLRYMSRDDFRVLTAVEMGMKNHEIVPGSLIASIASLKHGGCNKVLRELVKHKLIAWERTKTVQGYRLTNAGYDYLALKTLSSRQVVESVGNQMGVGKESDIYIVANEEGQQFALKLHRLGRTSFRNLHNVSWLYLSRLSAMKEFAYMKALYERKFPVPKPIDYNRHAVVMELINGYPLCQIHHVEDPASVYDEAMELIVKLANHGLIHGDFNEFNLILDESDHITMIDFPQMVSTSHPNAEWYFDRDVKCIKDFFMKRFSYESELFPTFKDIRREDTLDVEVSGKVNVAKLRYMSRDDFRVLTAVEMGMKNHE...
6HK6_1_k12
1
-9.3
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311
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6ZG3_3_k12
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7371395
P11838
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O[C@@H](COc1ccccc1Br)C[NH+]1CCCC1
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7FOR_1_k12
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174
P06745
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PKR_1_k12
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s596
P55245
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][CH0][=Branch2][Ring1][S][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][P][H][CH2][Ring2][Ring1][O]
COC1=C(N)CC2=C(Nc3ccc(F)c(Cl)c3)NCNC2=C1
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4I23_1_k12
1
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s898
Q9C9C9
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C=CCC(NOS(O)(O)O)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5MEX_3_k12
1
-7.2
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s275
P29473
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
WdTaDdApEfGfYaYpRpVdNdIqGqEdVdLdDpKnRfYwNhVfYhGaYfTqGdQdGdVpFqSwNtVwVtRwAtRfDgNnAvRvAvNrQdEiVkAiVkKtIwIgRgNaNdEdLlMrQvKvTlGvLvKvEqLvEvFvLlKvKlLlNcDvAlDcPvDpDpKpFlHfCaLwRhLfFdRdHwFdYdHdKpQrHtLiCiLtViFtEdPdLfSdMaNfLqRlEvVvLlKvKvYcGhKdDqVaGaLdHaIlKvAlVlRlSqYvSlQlQsLlFlLsAnLlKvLsLcKvRvCaNqIkLdHqAqDeIdKaPsDrNqIwLtVaNhEpSvKr...
WTDAEGYYRVNIGEVLDKRYNVYGYTGQGVFSNVVRARDNARANQEVAVKIIRNNELMQKTGLKELEFLKKLNDADPDDKFHCLRLFRHFYHKQHLCLVFEPLSMNLREVLKKYGKDVGLHIKAVRSYSQQLFLALKLLKRCNILHADIKPDNILVNESKTILKLCDFGSASHVADNDITPYLVSRFYRAPEIIIGKSYDYGIDMWSVGCTLYELYTGKILFPGKTNNHMLKLAMDLKGKMPNKMIRKGVFKDQHFDQNLNFMYIEREKVTVMSTINPTKDLLADLILPEDQRKKVHQLKDLLDQILMLDPAKRISINQA...
4IFC_1_k12
1
-7.9
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