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
s721
Q7DGD4
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H]
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
EdGpGdRpIdPpLvWvIvVvAvTvVvAvGvMvGvVvIcVvIvVvGvLvFvFvYvGvAcYcAdGdLpGvSnSpLd
EGGRIPLWIVATVAGMGVIVIVGLFFYGAYAGLGSSL
7YQ7_9_k12
0
-3.9
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174
L0DSL2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdIfDdTwCdSdSlDpSfPdLwSeCpQvTdDdNdEdAdSdClCfFyNwSpPqGqGqSkLkLwQfTkQwFwWqDdYaDvPqSgDaGaPdSlDqSfWiTaIgHqGfLiWaPrDaNgCsDlGrThYhQfEwYqCqDdEpSpRpEqYdSqNpIlTvSvIvLcEvAvQvNvRvTvEvLlLvSvYvMcKvErYrWvPnDdYsEvGhAsDvEcDsEsSvFsWlEsHrErWcNrKtHgGvTnCnIgNrTnIlEdPqSvCrYdTdDpYrYdApQcEpEsVsGnDlFrFsQvQlVsVvDvLvFvKvTlLqDgSlYsTvAlLcSvDvAlGv...
TIDTCSSDSPLSCQTDNEASCCFNSPGGSLLQTQFWDYDPSDGPSDSWTIHGLWPDNCDGTYQEYCDESREYSNITSILEAQNRTELLSYMKEYWPDYEGADEDESFWEHEWNKHGTCINTIEPSCYTDYYAQEEVGDFFQQVVDLFKTLDSYTALSDAGITPSEDATYKLSDIEDALAAIHDGYPPYVGCEDGALSQLYYYFNVKGSAIGGTYVASERLEDSNCKDSGIKYPPKYSS
3D3Z_2_k12
0
-2.8
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444205
Q8BUV3
[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
RdLdIdHdVdSkRdCkEdMkGdTkSdTkHdRaCaWpPpRhPwCdDdTqSkSdDkEdPwIfSfFdWvPvPfFaEpNfTfPwNdVkIaVkSdFwGdMfLwDaVwDdNpSpNdNdLdRfVkNdSwSgAwDaDpVtTgVsGtGtFtTmLtHiYiNgSgWdYdTpTtTtVtWrNiYtKmLmImWmImAiCmDd
RLIHVSRCEMGTSTHRCWPRPCDTSSDEPISFWPPFENTPNVIVSFGMLDVDNSNNLRVNSSADDVTVGGFTLHYNSWYTTTVWNYKLIWIACD
5X4A_1_k12
0
-3.7
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6420096
P05979
[NH0][Branch1][C][H][Branch1][Ring2][CH2][OH0][H][H]
NCO
GdFaLkVeAkAeIaQlFaPaVqPdIdVaNdSfRlKvDsIlDvHvNlIlEvSvIvIlRvTvLlHlAvTvKcAvGvYvPvGrVhEaLeIyIeFaPfEfYcSsTrQqGhLcNpTlAlKqWcLqSpEpErFsLaLdDaVvPvGdKpEsTlElLsYvAlKvAsClKlEvAsKqVhYkGyVkFdSwIgMfEhRdNdPpDpSqNfKaNtPtYfNtTkAiIfIiIaDgPnQnGsEdItIfLdKiYwRtKaLqFdPaWpNpPpIsEdPrWhYdPhGtDdLpGqMwPdVwCgEaGgPpGqGrSfKiLeAtVeChIeSvHvDcGlMlIdPl...
GFLVAAIQFPVPIVNSRKDIDHNIESIIRTLHATKAGYPGVELIIFPEYSTQGLNTAKWLSEEFLLDVPGKETELYAKACKEAKVYGVFSIMERNPDSNKNPYNTAIIIDPQGEIILKYRKLFPWNPIEPWYPGDLGMPVCEGPGGSKLAVCISHDGMIPELAREAAYKGCNVYIRISGYSTQVNDQWILTNRSNAWHNLMYTVSVNLAGYYFGEGQICNFDGTTLVQGHRNPWEIVTGEIYPKMADNARLSWGLENNIYNLGHRGYVAKPGGEHDAGLTYIKDLAAGKYKLPWEDHMKIKDGSIYGYPTTGGRFGK
2E2L_1_k12
0
-2.5
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s699
P0DTC2
[NH0][Branch2][Branch1][=Branch1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][H][CH2][C@H1][C@@H1][Ring2][Ring1][Ring2][C@][Ring1][Ri...
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)[C@@H]1Nc3cc(F)ccc3S1)C2(C)C
SdGfFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCqGpThTqTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSdEpDpMqLqNpPdNpYsEvDvLsLcIvRvKpSdNqHvNsFiLwViQdAdGvNpVdQtLwRrVfIdGdHwSdMdQfNaCgVmLiKmLtKgVtDpTgAtNrPpKsThPfKaYeKeFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNrGrShPgSdGdViYgQmCwAtMlRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYqDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
8UH5_1_k12
1
-9.5
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s607
P23819
[CH1][Branch1][=C][CH2][CH2][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][Branch2][CH2][NH0][Branch1][C][H][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch2]
ONCC1=C(O)C=CC(CCCCCN2CCOCC2)N1
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SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGV...
6EUC_3_k12
1
-8.5
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s243
P07097
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][S][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH1][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
TdPfSwIkVfIfAqSfAkAaRkTaAfVwGfSaFqNcGgApFcAlNpTpPqAfHlEvLqGlAlTlVrIvSlAvVqLcEvRsAnGvVhAdAlGqEqVaNqEeVeIeLaGeQeVqLfPcApGpEvGdQpNfPsAqRvQvAsAsMvKvAnGvVnPdQpEnAhTyAyWhGyMdNdQqLwClGqSqGfLqRvAqVvAvLvGqMsQvQcIqAvTvGpDnAgSfIkIyVkAgGgGyMwEfSdMlSsMpArPaHfCdAdHdLaRpGvGhVdKpMdGdDdFdKdMrIhDrTcMcIcKvDrGhLfTaDfApFpYpGgYhHgMpGlTqTlAl...
TPSIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAA...
2VU0_1_k12
2
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444205
P0DTC1
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29435
Q9US55
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OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
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445395
Q9FEW9
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9EM0_1_k12
1
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s76
A0LNN5
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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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PRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAGINVELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDGGVYDEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQPNGPATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVADQRGYEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKTEDNSVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTKIFLKFPRKFWPEGKGREFFLYASS...
1B37_1_k12
1
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439407
P29752
[CH2][SH0][SH0][CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][Branch2][OH0][H]
O[C@H]1CSSC[C@@H]1O
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IPPGLTELLQGYTVEVLRQQPPDLVEFAVEYFTRLREAR
2IZX_1_k12
0
-2.9
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176
Q9HEZ1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HYT_3_k12
0
-2.8
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8178
P54760
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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5O4H_1_k12
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s592
P95629
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4I3L_2_k12
2
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11005
O18823
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5W7B_6_k12
2
-5.8
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444205
P0DTC1
[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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QVQLQQWGAGLLNSSETLSLTCAIYGESFTGSWNDQLWNWIRQPPGKGLEWIGEIDHSENRRYQPSLKGRVTISVDRSKNQISLKMRAVSVADTAVYYCVRGRRATQWWAVEPPANYGFDVWGQGTPVSVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSC
8GC0_1_k12
0
-4.3
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s765
P29475
[CH0][Branch2][Ring1][Branch2][CH2][CH2][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][N][CH2][CH2][C@H1][CH2][OH0][CH2][CH2][NH0][Ring1][=Branch1][CH3][=CH1][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][=N][FH0]
CC1=C[C@@H](CCc2cc(CC[C@H]3COCCN3C)cc(F)c2F)NC(N)=C1
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CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKT...
6NGI_3_k12
1
-10.8
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s17
Q9LK23
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
NdNdPpAqIwKpRfIkGdNdHaIfTdKaSfPpElDdKpRwEdYwRtGwLtEaLtApNqGaIaKtVeLiLeIiSaDdPqTpTfDqKkSkSkAkAkLkDkVfHqIaGaSqLlSpDpPdPqNlIqAaGqLlSvHvFlLlQlHvMqLlFcLqGaTfKpKvYgPrKhEgNnEpYlSvQvFvLqSlElHfAlGkSdSwNdAwFdTgSdGrEgHiTtNmYtYmFmDmVgSgHlEvHcLqElGvAnLvDqRsFvAlQrFsFqLvSgPgLdFlDdEpSvAlKsDvRqEcVlNlAlVlDqSqEvHlElKqNcVlMqNpDqAvWvRvLvFc...
NNPAIKRIGNHITKSPEDKREYRGLELANGIKVLLISDPTTDKSSAALDVHIGSLSDPPNIAGLSHFLQHMLFLGTKKYPKENEYSQFLSEHAGSSNAFTSGEHTNYYFDVSHEHLEGALDRFAQFFLSPLFDESAKDREVNAVDSEHEKNVMNDAWRLFQLEKATGNPKHPFSKFGTGNKYTLETRPNQEGIDVRQELLKFHSAYYSSNLMAVVVLGRESLDDLTNLVVKLFSEVENKNVPLPEFPEHPFQEEHLKQLYKIVPIKDIRNLYVTFPIPDLQKYYKSNPGHYLGHLIGHEGPGSLLSELKSKGWVNTLVGG...
4NXO_3_k12
2
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120700
P14779
[C@@H1][Branch1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
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7WY1_1_k12
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4468930
P55333
[N@+1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
C[N+](CO)(CO)CO
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8B8E_5_k12
0
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s898
P11797
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OCC(CO)(CO)NCCCN[C@]1(CO)CO[C@@H]1O
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TTTYDYIVVGGGTSGLVVANRLSENPDVSVLLLEAGASVFNNPDVTNANGYGLAFGSAIDWQYQSINQSYAGGKQQVLRAGKALGGTSTINGMAYTRAEDVQIDVWQKLGNEGWTWKDLLPYYLKSENLTAPTSSQVAAGAAYNPAVNGKEGPLKVGWSGSLASGNLSVALNRTFQAAGVPWVEDVNGGKMRGFNIYPSTLDVDLNVREDAARAYYFPYDDRKNLHLLENTTANRLFWKNGSEEAIADGVEITSADGKVTRVHAKKEVIISAGALRSPLILELSGVGNPTILKKNNITPRVDLPTVGENLQDQFNNGMAG...
7VKF_3_k12
0
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s214
P00742
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O=C1[C@@H]2[C@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@@H](C1C=C(c3ccc(Cl)s3)ON1)N1CCC[C@@H]21
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
2Y5F_1_k12
1
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79025
P03367
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7JHZ_3_k12
0
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445184
Q91MA7
[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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PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEKQT...
6NHR_1_k12
0
-2.6
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s143
O43613
[C@H1][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][=OH0][Branch1][#Branch2][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH0][Bran...
COc1ccc(NCCNC(=O)[C@@H](CC2CCCCC2)NC2Nc3ccccc3O2)cc1
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NRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ...
2F1G_1_k12
1
-9.5
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1567
A0R3D3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MAEPLLVVGLGNPGPTYAKTRHNLGFMVADVLAGRIGSAFKVHKKSGAEVVTGRLAGTTVVLAKPRISMNESGRQVGPLAKFYSVPPQQIVVIHDELDIDFGRIRLKLGGGEGGHNGLRSVASALGTKNFHRVRIGVGRPPGRKDPAAFVLENFTSAERAEVPTIVEQAADATELLIAQGLEPAQNTVHAW
3KK0_4_k12
0
-2.3
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753
Q9Y251
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3N5S_1_k12
0
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174
O15382
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKIVKRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMDTVTEHRAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSEKEYPDANKDNFGRLRVGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAKYPNLDLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQISAIDECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGTDESPGELFTYQGRQYKSYRGMGSLGAMQLVPEGIEGRVPYVGSIRSVVHQLLGGLRSSMGYVGAKDIEDF...
4MZ8_2_k12
0
-2.4
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753
Q84HC8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AAHIGLRALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYV...
3I58_2_k12
0
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDG_1_k12
0
-1.7
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124886
Q7LLZ8
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
SdRvIlTvKvFcFvQvEvQdPdLqEaGfYkTeLwFeSeHaRlSqAdPlNlGrFlKlVlAqIlVlLcSlEvLlGpFtHdYyNaTyIdFhLdDdFvNvLvGpEpHlRpAdPvEsFnVcSvVqNvPvNvAsRdVdPtAwLmIfDgHnGpMvDvNrLrSiIdWhEdSsGlAvIsLqLvHvLvVqNvKvYsYcKvEvTpGvNdPrLaLlWaSdDpDdLpAvDqQnSvQqIlNvAvWlLsFcFcQlTsSpGqHaApPvMlIlGvQqAlLvHcFqRvYpFpHdSpQdKhIdAvSvAsVnEvRvYsTlDvEsVnRlRvVvYlGvVvVv...
SRITKFFQEQPLEGYTLFSHRSAPNGFKVAIVLSELGFHYNTIFLDFNLGEHRAPEFVSVNPNARVPALIDHGMDNLSIWESGAILLHLVNKYYKETGNPLLWSDDLADQSQINAWLFFQTSGHAPMIGQALHFRYFHSQKIASAVERYTDEVRRVYGVVEMALAERREALVMELDTENAAAYSAGTTPMSQSRFFDYPVWLVGDKLTIADLAFVPWNNVVDRIGINIKIEFPEVYKWTKHMMRRPAVIKALRGEHVEYSRITKFFQEQPLEGYTLFSHRSAPNGFKVAIVLSELGFHYNTIFLDFNLGEHRAPEFVSVN...
1JZR_1_k12
2
-6.9
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s147
P04746
[C@@H1][Branch2][#Branch1][N][OH0][C@@H1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][#Branch2][OH0][C@H1][Ring1][#C][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring2][=C][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0]...
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EYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARL...
4W93_1_k12
1
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8117
Q99720
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
6XVO_1_k12
0
-1.6
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985
P90551
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
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KDELLYLNKAVVFGSGAFGTALAMVLSKKCREVCVWHMNEEEVRLVNEKRENVLFLKGVQLASNITFTSDVEKAYNGAEIILFVIPTQFLRGFFEKSGGNLIAYAKEKQVPVLVCTKGIERSTLKFPAEIIGEFLPSPLLSVLAGPSFAIEVATGVFTCVSIASADINVARRLQRIMSTGDRSFVCWATTDTVGCEVASAVKNVLAIGSGVANGLGMGLNARAALIMRGLLEIRDLTAALGGDGSAVFGLAGLGDLQLTCSSELSRNFTVGKKLGKGLPIEEIQRAVAEGVATADPLMRLAKQLKVKMPLCHQIYEIVYK...
1M66_1_k12
2
-6
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s541
P07328
[C@H1][SH0][CH1][Branch1][C][CH3][NH0][Branch1][C][H][C@@H1][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2S1
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2CHN_2_k12
1
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64960
Q92835
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4TF4_1_k12
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s96
P28482
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3ODK_1_k12
2
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174
A2SXS5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4X5Z_3_k12
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s75
P0DTC1
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5PAC_1_k12
1
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s290
Q9F7E0
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5H5X_2_k12
1
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92332561
P04818
[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][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][R...
O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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TLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFPRTSEVSLVDRPPMNTLRGKLAAAL
7PDO_1_k12
1
-9
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8117
P00698
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8RUS_1_k12
0
-2.8
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5237
P87064
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][FH0][OH0][H]
O=C(O)CF
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KDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTP
3P3I_1_k12
0
-3.7
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPkSdVkFdLkFdPwPfKaPlKvDqTlLqMdIpSvRhTwPtEkViTkCiVkViVwDqVaSaHpEvDwPnEdVkKdFkNwWkYdVkDlGnVhEtVdHdNpAkKdTwKdPdRwEdEqQdYpNvSgThYtRmViVmSiVmLdTtVdLhHsQvDsWqLvNvGwKiEkYmKkCiKwVmSdNiKpAvLdPpAgPiIdEiKdTiIdSgKdAdKdGdQdPwRwEdPkQdVkYdTkLdPfPfSdRpDvEcLlTvKdNqQkVtSkLiTkCiLkViKwGgFtYpPdSqDrIkAdVkEfWkEdSfNpGpQdPtEdNdNpYkKdTkTdPrPw...
GPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
5JII_5_k12
0
-2.9
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753
O81829
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdVeYaDeMwKeIqEeCdPeHqTdVdSdFaGdEfNkSkVfIkGtYkVdEkLaPdPkMdPwLpAvDlTqApQlMwVaPkEdSkSdCdSpMaDaNaHdQpSvIqNqTdIwTdKkYaTwQeVkIeWwRfGfKcAdDdPdGvQdSdSpQpNrSpFiEaTiVdStTdEiVdDiLhKgGqTaCpVaLdKaHpKcMpVsEvEvScYqRvSvRqKhSkIhTwCgYwDfLwSqCfNaSrTtFiCtKiPiTmLiYmMiImVgPhIsHvAcCqNpMvMqKdSwCmLwImAdLtGrPpYyRiVyQiVyVgYyEdRhTdYhChMnThGaVfLq...
NVYDMKIECPHTVSFGENSVIGYVELPPMPLADTAQMVPESSCSMDNHQSINTITKYTQVIWRGKADPGQSSQNSFETVSTEVDLKGTCVLKHKMVEESYRSRKSITCYDLSCNSTFCKPTLYMIVPIHACNMMKSCLIALGPYRVQVVYERTYCMTGVLIEGKCFVPDHGIFDIASVHVVCFFVAVKGNTYKLFEQVKKSFESTCNDTENKVQGYYICIVGGNSAPIYVPTLDDFRSMEAFTGIFKSPHGEASYSIVGPANAKVPHSASSDTLSLIAYSGIPSYSSLSILTSSTDAKHVFSPGLFPKLNHTNCDKSAIP...
5OPG_1_k12
0
-3
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s637
P29563
[CH1][=CH0][Branch1][=Branch2][OH0][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH2][NH0][Branch1][C][H][CH1][=CH0][Ring1][Branch2][ClH0]
COc1ccc(C(=O)NC2=C(Cl)CNC=C2Cl)cc1OC1CCCC1
TdEvQlEvDvVvLlAvKvElLlEvDcVlNlKpWfGfLrHpVlFvRsInAcEvLsSvGvNnRlPlLqTlVvIsMvHlTsIlFcQvEvRvDvLvLcKvTvFlKvIfPdVvDvTqLsIsTvYqLsMvTvLqElDvHqYaHdApDpVqAlYfHrNhNqIsHlAlAsDqVlVlQsSqTlHsVnLvLcSpTqPpAqLaEvAvVvFdTdDpLlElInLvAlAlInFlAlSsAnIlHlDqVgDnHpPpGlVdSdNlQvFvLcIvNvTvNvShEpLqAcLvMvYvNvDsSqSlVsLrElNvHvHsLlAvVvGsFvKvLsLcQpEpEpNs...
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREW...
1XON_2_k12
1
-9.6
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s629
P27338
[CH0][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][SH0][CH1][NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch2][H][H][=CH1][CH0][Branch2][Ring2][Ring2][CH2][OH0][CH0][=CH1][CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C...
CC1=CC(C)NC(SCC(=O)Nc2cccc(COc3cccc(NC(=O)C4=CN(C)NC4)c3)c2)N1
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GASGSERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS
5YQN_1_k12
1
-11.4
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176
P56709
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
4D2Z_2_k12
0
-3
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753
P29474
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
6PP4_2_k12
0
-3.1
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2WC8_1_k12
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PdSdGdVlEqGqAlAcFqQlSqRvLhPhHlDqRdMdTdSpQvErAcAvCqFcPvDvIqIvSvGdPdQsQvTsQvKnVlFlLsFsIlRlNsRqTqLsQvLvWcLqDvNpPvKqIaQaLdTdFlEvAnTsLlQvQpLdEdApPpYsNsSvDdTsVlLsVsHvRlVnHvSqYvLcElRlHlGvLsIgNnFfGaIhYhKdRyIpKdPpLfPdTpKaKaTfGfKaVeIeIeIeGaSqGaVlSlGrLlArAlAqRvQsLlQvSnFlGrMhDhVyTeLyLeEhAqRaDqRaVhGhGqRqVqAdTwFdRdKdGdNpYdViAdDtLfGg...
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTAL...
3ZN1_1_k12
1
-14.6
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s605
B8NJH3
[CH0][=Branch1][C][=OH0][Branch2][Ring2][#C][NH0][CH2][CH2][CH0][=CH0][Branch2][Ring1][S][C@H1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][CH1][=CH1][Ring1][N][CH1][=CH1][CH1][=CH1][Ring2][Ring1][#Branch1][C...
COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)CCc2c(N3CNNN3)ccc(Cl)c2F)cc1
IdVaGqGwTdAfSdVdRqGlEpWqPqWqQkVkTfLkHwTfTpSvPvThQtRdHtLqCeGiGwSgIaIaGfNqQfWkItLkTfAfAqHvCsFcYdGvVvEpSdPlKqIrLiRwViYdSgGlIdLfNfQpSvEcIdKdEpDpTdSdFtFwGgVfQpEdIkIaIqHpDpQpYdKdMaAlElSqGaYsDgImAiLmLtKgLtEpTdTtVdGdYdGdDsSrQhRdPgIaCaLaPaSdKlGvDcRpNpVdIaYfTdDwCkWkVqTkGfWqGdYaRnKfLqRpDgKdIrQhNgTgLiQiKmAdKtIwPhLkVdTdNlEvElCqQcKv...
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5QCM_2_k12
1
-10.8
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s486
P14350
[CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][N][C@][Branch1][C][CH3][Branch1][C][CH3][CH0][Ring1][=Branch2][=OH0][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][S][CH2][C@H1][Branch1][C][CH3][C@][Branch1][C][CH3][C@@H1][Ring1][=Branch2][CH0][=Branch1][C][=OH0][OH0][C@][Bran...
COC(=O)[C@@]1(C)OC(=O)[C@H]2[C@](C)(C1=O)[C@@H](C)C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@@]12C
PdTdRqEvDlLlVvAvTlAvKvLcFcIlAvKlYvNqEvFqTaPlEcSsInIcSvVqRaTdPqNaSaVwSeHfReLdFdPdTvRdNtAdTiRdNgIsGvEvSsMnEvAvCsAvNvAvKvEqVwFfKvSgLkThVkSdVqIpDdDpNvDpTwIdVaDdEvRvTqRsKkViVkFgYwLiAwSmRwGtDqTtIpVlGgEiWdKtSfEiCkIiFkImFfQgMaSdEpDvGsKrLgVtDrRyIiWyAiGyFgDpTvAvYvMvDvEvFvEvSvRsLvDvGpIpTdFd
PTREDLVATAKLFIAKYNEFTPESIISVRTPNSVSHRLFPTRNATRNIGESMEACANAKEVFKSLTVSVIDDNDTIVDERTRKVVFYLASRGDTIVGEWKSECIFIFQMSEDGKLVDRIWAGFDTAYMDEFESRLDGITF
5WQG_1_k12
1
-11.9
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s413
A0A1U8QTA2
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3]
CC=CCCCCCCCCCCCC=CCC
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SVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAEAGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQLWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQGLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTPVNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLPELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAETASKAIAEDKFDLIAIGRPFI...
5K1K_3_k12
0
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753
Q9HKI3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2RJ0_1_k12
0
-3.1
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174
Q55480
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MNDLMLDKSALLFGVSKYLEKGIITGNVLIHKSLLAELERESNDGLVSAEIALDEVKKLKDITERILVNFEIVGDDSKKGEANELSREYCLEKGCIIVTADETQKKICDAMGIQYNFLQPLKQGLSFESFFDDETMSLHIKEDTVPRAKKGKPGNWKFVNLSDKPMLSTDVRMIANEIINAVRLIKGSFVEIERRGSLIIQLGNYRVVITRPPLSDGWEITITRPVVRKRLEDYNLDERLIKRLEERAEGIIIAGAPGMGATTFAQALAEYYMRLGKIVKTIESPRDMHLPPEITQYSKNYAEIGELHDILLLSRPDYTV...
5F4H_1_k12
0
-2.6
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753
P50098
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdRqGaCaQaGdCdEpLlCaRpYfTaRaVeTlNlDaRqAlYeVaNaLvWvLdElRlDrRpGlAqTlSvWvAqMlRvIpPlElVrVeVyYeGdPdEpHvLcAnTvHvFrPvLsNyHrYyShVpLdKrPhAhEyVdRyPfPdRpGlMlCpGqSlDnMcWlRsCgRrGnWrQhGaVfPdQqVdRaCdTfPlSqNcAlHsAvAvLsCsRgThGgVqPyPrRaVaSfTlRqGaGdEpLlDqPhNaTlCsWlLlRrAqAlAlNsVlAlQlArAlRvAsCnGhAfYlTqSdAcGpCdPqRlCsAvYlGsRvAlLsSvEpAqRhTdHn...
PRGCQGCELCRYTRVTNDRAYVNLWLERDRGATSWAMRIPEVVVYGPEHLATHFPLNHYSVLKPAEVRPPRGMCGSDMWRCRGWQGVPQVRCTPSNAHAALCRTGVPPRVSTRGGELDPNTCWLRAAANVAQAARACGAYTSAGCPRCAYGRALSEARTHKDFAALSQRWSASHADASSDGTGDPLDPLMETVGCACSRVWVGSEHEAPPDHLLVSLHRAPNGPWGVVLEVRARPEGGNPTGHFVCAVGGGPRRVSDRPHLWLAVPLSR
7FAV_2_k12
0
-3.7
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174
P32986
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MRKVIVDSDTATDDTIAILLASRFFQLLGVTIVAGNVNYNQEVKNALFTLEYIGKQDVPVYLGSQRPILGNWRTVEEVHGSNGMSNWNYPEPNKRPEKEHAIDAILRLSKEHEGELEILAISPLTNIALAYLKDPSVVKRVKKIWIMGGAFSKGNTTPIAEFNFWVDPEAAKIVLDAGFDITIVPWEVAEISGSLNERDWEYISKLNTKLSNFFINVNKTLKEYTTKNQGISGSIHPDSLTVSIAHDNSIILDSSLKYVDVELCSKSRGAMLIDWYSLHKNKPNAEIVLKADGGKFKNLLFNSLSQMRKVIVDSDTATDD...
3T8I_2_k12
0
-2.7
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s171
P34914
[CH0][Branch2][Ring1][#Branch1][CH0][=CH0][CH0][=Branch1][=Branch2][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][Ring1][O][=CH1][SH0][CH1][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][NH0][Ring2][Ring1][#Branch2...
Cc1[nH]c(C2=CSC(NC(N)=[NH2+])N2)c2c1C(=O)CCC2
HdSvDqLvTvFlCvEvIvIlLlMvEvMlEcSpHdDpAlAqWvPvFaLaEdPwVdNdPcRvLvVpSpGcYlRvRvIfIqKvNdPtMaDgFsSvTvMlRvHvRcLvSvRvGvGvYdTpSgSnEvEvFsAvAvDrAvLvLsVnFlDvNsCqQvTrFpNdEdDcDpSdEsVnGnKvAsGsHvIvMsRvRvFsFsEvSvRsWvEvEvFvYd
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRHRLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY
7QZ0_1_k12
2
-6.5
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6503
Q8IL11
[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
QdKeIeGeIeLeGeAaMdRpElElIcTpPlIlLcEvLvFqGpVfDqFwEdEwIdPdLdGpGnNwVtFwHtKwGgVdYgHpNnKyEiIyIiVyAtYhSqKhIfGfKqVvHsSqTlLvTvTlTvScMcIcLpAvFvGnVhQqKaVyLeFySfGfVaAwGaSfLlVdKpDvLaKdIfNfDaLkLeVkAeTqQkLeVfQaHqDpVaDdLpScAvFvDvHdPaLgGrFdIdPpEpSdAdIrFiIfEgTaSaGpSvLlNvAvLlAlKvKvIvAcNvEvQvHvIgAdLyKhEyGyVyIeAySaGyDpQdFqVaHaSaKpEvRvKsEv...
QKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL
3NM4_2_k12
0
-4.3
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdHaNaLcHlIqTlEvKlLlEvVvLvAlKlAlYcSfVlQqGpDvKpWvRvAsLvGlYsAvKqAlIsNvAqLvKvSvFdHpKyPhVdTdSdYlQvEsAqCcSpItPdGsIgGhKnRvMnAsEvKqIvInEcIcLvEvSpGvHdLrRcKvLvDvHvIrSdEpScVsPvVqLsEvLlFlScNlIqWpGpAdGgTnKvTnAsQvMvWcYvQvQvGpFdRrSdLvEvDcIcRvSpQpAnSdLdTdTpQsQsAvIvGsLsKvHqYsSpDvFlLvEdRwMaPfRlEvEvAlTvEvIvEqQvTvVlQvKvAlAlQcAvFvNpSvGqLk...
NHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVKGETKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW
7M43_2_k12
0
-3.2
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s70
P11838
[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][=CH...
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
TdKqQeYfKfNwYqVaNqGlEdWtKdLaSeEpNdEwIaKwIaYaEfPlAaSpGrAhEtLpGgSiVyPhAaMdSdTvEvEvVvDvYrVlYlAvSlAqKlKvAcQlPvAvWlRqAvLdSaYlIvEvRlAlAlYlLlHlKqVlAlDvIvLlMlRvDcKlEqKvIlGlAvIvLlScKrElVfAqKaGaYsKvSvAsVsSvElVsVnRlTlAsEvIlIsNnYvAlAsEvElGlLnRvMdEfGwEdVkLdEaGpGvSvFpEpApAvSrKrKqKkIiAkVtVkRgRwEaPfVqGaLeVeLeAeIeSdPdFsNvYrPqVrNnLsArGs...
TKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRALSYIERAAYLHKVADILMRDKEKIGAILSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRSTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDAD...
1QI1_1_k12
1
-9.6
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1110
P04585
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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SGLVPRGSHMFDFQVSKHPHYDEACRAFAQRHNMAKLAERAGMNVQTLRNKLNPEQPHQFTPPELWLLTDLTEDSTLVDGFLAQIHCLPCVPVNELAKDKLQSYVMRAMSELGELASGAVSDERLTTARKHNMIESVNSGIRMLSLSALALHARHMFDFQVSKHPHYDEACRAFAQRHNMAKLAERAGMNVQTLRNKLNPEQPHQFTPPELWLLTDLTEDSTLVDGFLAQIHCLPCVPVNELAKDKLQSYVMRAMSELGELASGAVSDERLTTARKHNMIESVNSGIRMLSLSALALHA
6VLI_1_k12
0
-4.3
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444205
Q32ZE1
[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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KSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRI...
6XKD_2_k12
0
-4
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174
Q9Z2V5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMS...
5WGI_1_k12
0
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s604
Q8C3P7
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TDLRTWEPEDVCSFLENRGFREKKVLDIFRDNKIAGSFLPFLDEDRLEDLGVSSLEERKKMIECIQQLSQSRIDLMKVFNDPIHGHIEFHPLLIRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVRALAEKQPELQISERDILCVQIAGLCRNLGHGPFSHMFDGRFIPRARPEKKWKHEQGSIEMFEHLVNSNELKLVMKNYGLVPEEDITFIKEQIMGPLWPYKGRPATKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARICEVEYKVYIRKVKHICSREKEVGNLYD...
6BRK_1_k12
1
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s181
O34453
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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GLFAGKGVLVTGGGIGAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV
7XQM_1_k12
2
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174
O94925
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1JFA_1_k12
0
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s606
Q9Y233
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4KAR_1_k12
1
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s584
P02768
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CCC=CCCC=CCCCCCC(=O)O
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8CKS_3_k12
2
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5QT6_1_k12
1
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31291
P60016
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=O
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3SRA_2_k12
1
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174
Q8NBP7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KL0_2_k12
0
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679
Q6DHI5
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4UTX_5_k12
0
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s720
O35435
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CN1C=C(NC2=C3CC(Cl)=CC=C3N[C@@H](N3CCC(N)CC3)N2)NC1
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5XVF_1_k12
1
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86290179
Q9R4E4
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
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6T1Z_1_k12
0
-3.8
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5411
O00560
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s57
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CCC(=O)NC1=CCC2=C(NC3C=CNN3)NC(c3ccccc3)NC2=C1
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ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLID...
3HUC_2_k12
1
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s1111
Q06187
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O=C1CCc2cc(C3=CSC(COc4ccccc4)N3)ccc2N1
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6JKA_1_k12
1
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60135469
Q6SSJ3
[CH2][=CH0][NH0][Branch1][C][H][CH1][=CH1][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#Branch2][H]
C=C1NC=CC(N)N1
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6WO1_3_k12
0
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3033
Q825I8
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
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4UBS_3_k12
2
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16122525
P0A2K1
[CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O]
O=C(NCCOP(=O)(O)O)c1ccc(OC(F)(F)F)cc1
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7M3S_1_k12
1
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753
D7GXF9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHHHHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWFPNNPKWKGRQPTFFAKENTTFEDGCCVMRTYKPEAGSLPEGYTHTAGFLVSKELFLYGYFEARLRPNDSPWVFGFWMSNNERNWWTLIDICENCPGNPANRHDLNSNVHVFKAPADKGDIKKHINFPAKYYIPFELQKDFHVWGLDWSKEYIRLYIDGVLYREIENKYWHQPLRINLNNESNKWFGALPDDNNMDSEYLIDYVRVWYKKSSHHHHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWF...
8EW1_4_k12
0
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64689
Q5KYR1
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8TCR_1_k12
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O60885
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3ZE6_2_k12
2
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LEV_2_k12
0
-2.5
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8194
A0A0H2WHF1
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH3]
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5IJD_2_k12
0
-4.9
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174
O19069
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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