Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
Q9RUG0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPWMAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCELLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHELLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALFCKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIESNLYSCHVEHSGVHMVLQVGQNIDQPTEMTATEGAIVQINCTYQTSGFNGLFWYQQHAGEAPTFLSYNVLDGLEE...
5U17_3_k12
0
-4.5
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s642
P0DTC1
[CH0][Branch2][Branch1][#Branch1][NH0][CH2][C@@H1][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][CH0][Branch2][Ring2][C][NH0][Branch1][C][H][C@H1][Branch1][#C][C@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][...
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7S6X_1_k12
1
-7.6
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8172
630207
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4H41_2_k12
0
-3
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1567
231638
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPNFSHLGFGAHDHDLLLNFGLPIGERIIVAGRVVDQYGKPVPNTLVEMWQANAGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWRNGPNDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEAVQQLIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFE
3PCI_2_k12
0
-2.2
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679
P14340
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSdEvDaMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGdNpVdQtLwRrVfIdGdHwSdMdQlNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfHpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRHNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7TVS_2_k12
0
-1.9
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439352
Q8RNT4
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
DdLkVkSkCkSkYwRkSwLfAfAdPpDlLqTaLlRvDnLvLvDvIvVqEvTvSlQlAvHlNcAvRvAlQvLkTfGwAeLwFeYdSdQdGrVmFiFiQiWmLiEmGgRdPpAvAsVcAvEvVvMvTvHvIvQqRvDdRpRrHtShNpVgEdIpLiAdEmEdPgIdApKdRdRdFgAvGvWgHsMyQhLySdCdSdEpAvDrMnRvSvLsGvLd
DLVSCSYRSLAAPDLTLRDLLDIVETSQAHNARAQLTGALFYSQGVFFQWLEGRPAAVAEVMTHIQRDRRHSNVEILAEEPIAKRRFAGWHMQLSCSEADMRSLGL
2IYI_1_k12
0
-2.6
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s299
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985
Q3UMU9
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3U3L_1_k12
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90655273
O95819
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3BDX_2_k12
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753
Q0QLF5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP
1E4H_2_k12
0
-2.8
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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
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APELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSP
8DJ7_2_k12
0
-2.9
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s1075
Q4L4Y7
[CH2][Branch2][Ring2][Branch2][CH2][CH0][=Branch2][Ring2][C][=CH1][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH3][CH3][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branc...
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC[C@@H](C)CCCC(C)CCCC(C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2BOZ_5_k12
1
-10.3
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s26
P00374
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3GHV_3_k12
1
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s713
Q0TEI3
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3HXV_1_k12
1
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O52792
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8FQX_1_k12
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s1037
P0A2K1
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5U24_2_k12
1
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6T9P_4_k12
0
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4369116
P01857
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P00760
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4CHZ_3_k12
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Q2UNX8
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7EYO_2_k12
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7OCV_2_k12
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71082
Q9HXE3
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCC[C@@H](N)C(=O)O
TdNqTdKqNfVkIaRaGaKaYaHdPcEvFlLqQdNfEdVfLlAlDvIlFlAvHvTlAcQvTvLfPvDqKfTwAaLeIdEeApDhKdTtLdSgYsGvErLlYvQvQqAlLlIlMlAlQqHlLvAvLvKvGpVdKaPaGqHaIeVaGeLaWeLePfRfGdIdElLrLvKsApQlLsAsIcCvLvSlGnAyAaWyLePfFdDfMnDpTdPqAlDvRvIvAqVlCvLcEvDlArEvAhVqGyMyIeTyTaDpEvWcYvEvHsLnApEvVrPpQhThKyWhTyNsTvEvLsQrKdPdLdSdEdSrVdSpLhAdKhTyTtPqDaQh...
TNTKNVIRGKYHPEFLQNEVLADIFAHTAQTLPDKTALIEADKTLSYGELYQQALIMAQHLALKGVKPGHIVGLWLPRGIELLKAQLAICLSGAAWLPFDMDTPADRIAVCLEDAEAVGMITTDEWYEHLAEVPQTKWTNTELQKPLSESVSLAKTTPDQPAYIIYTSGSTGKPKGIVITQKNICHFLRSENSILGIQEQDKVYQGFSVAFDMSFEEIWLSYLVGATLWIAPKSLVSDPERLCQTLKQEQITVLHAVPTLLALFPEDVPNLRIINLGGEMCPDSLVDRWALPHHQMFNTYGPTETTVSASLELLERGKPV...
8G96_1_k12
0
-4.5
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176
P05880
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
GdVqPaTkYaGaAaIfIeLeDaEqTvLrEfNkVtLkLwVfQaGwYdLdAvKrSgGfWiGaFgPfKmGdKgVdNdKpEpEdAdPrHlDvCrAhAqRvErVqFcEqErTwGvFdDgIcKnDvYqIfCdKpDpDaYwIdEwLdRqIdNpDnQyLiAyRiLhYtIyIgPyGhIdPhKpDpTdKhFtNdPhKpTdRpRnEtItRdNdImEdWmFdSgIlEvKpLdPdClHdRfNdDaMvTvPvKvSvKdLgGdLgAdPdNdKrFcFvMhAhInPpFcIsRvPvLvRvDvWvLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QOM_4_k12
0
-2.8
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753
Q7U004
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdVwLdVwDdRcPpRdPqEqIeAiLeViTeLlNeRpPqEvRqMlNsAeMdAeFlDvVsMqLpPvFlKlQvMvLlVvDvInSlHvDdNvDsVhRaAeVyVeIyTaGyApGdKqGhFgCySdGhPdInPpHpIpGpGpLdTdQdPvTvIsAvLvRsSsMlEvLsLlDlEsVlIlLvTsLqRlRpMrHlQhPaVyIeAyAlIgNrGaAeAqIeGaGsGrLlClLnAnLlAsCgDrVaRyVeAaSaQqDhAyYkFyRwAlAcGcIvNvNvGvLhTfAsSdEgLsGcLlSvYpLrLvPcRvAqIqGnTdSvRvAsScDvIrMrLv...
FVLVDRPRPEIALVTLNRPERMNAMAFDVMLPFKQMLVDISHDNDVRAVVITGAGKGFCSGPIPHIGGLTQPTIALRSMELLDEVILTLRRMHQPVIAAINGAAIGGGLCLALACDVRVASQDAYFRAAGINNGLTASELGLSYLLPRAIGTSRASDIMLTGRDVDADEAERIGLVSRKVASESLLEECYAIGERIAGFSRPGIELTKRTIWSGLDAASLESHMHQEGLGQLYVRLLTDNFEEATAARKEKRPAEFRDKRSFVLVDRPRPEIALVTLNRPERMNAMAFDVMLPFKQMLVDISHDNDVRAVVITGAGKGFC...
3SLL_1_k12
0
-4.2
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90655273
P45938
[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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TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE
5L62_1_k12
0
-4.4
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6346749
P09958
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][P]
NCc1ccc(C(N)=[NH2+])cc1
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6HLE_3_k12
0
-4.6
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174
Q8IUF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SVNVSKLNVDEFFKDRDGTFILHDVQKDKTFIYNESRAKERQTPQSTFKVPNALIGLQVKAVRDEYDVKRWDGTEREFESWNRDHTLGSAMRDSVIWYYQAMARDIGEDRMKDWLHRISYGNEDISGGIDQFWLQSSLKISPLEEKDFIEHLYKEDLPFDKPIMKTVKRMMIQEEGDHYTLYGKTGTDYGLGWFVGFITTDNHSYIFVTNVDASGTAAKNITTDILKKYHLITN
6W5O_1_k12
0
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753
P03366
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4D38_1_k12
0
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s49
P16094
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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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5JE0_1_k12
1
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s458
A7LXU3
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CNC1NC=C2C=C(c3ccc(C4C=CC=C(C)N4)cc3Cl)C(=O)N(C[C@H]3OC[C@H](N)CO3)C2N1
DdEvEvIlLvEvKvLqRvSvIvVaSaVaGdDdPpKvKvKfYwTdRdFwEdKwIdGdQaGdApSfGfTtVkYtTwAiMaDgVpApTpGgQaEiVkAiIkKtQkMgNfLpQvQpQdPdKpKcEvLlIvIvNvEqIvLvVvMlRvEpNqKdNdPqNqIaVfNhYwLdDhSwYhLdVdGpDrEmLiWmVtViMtEhYdLaApGlGfSfLcTlDlVlVlTqEqThCaMdDdElGqQlIlAlAvVqClRlEsCvLlQvAsLlEvFsLqHvSvNqQqVkIaHqRqNeIdKaSrDrNqIwLgLaGhMlDqGlSrViKhLgTdDdFsGs...
DEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKNN
5DEY_1_k12
1
-10.5
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6503
Q8NK89
[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
SdTaPfAaAaPwLaDdVwKdCwLpEdAaNaKlDfYkItIkIiSfWtKhQgPgApVgDrGpGpSfPdIfLpGaYkFwIkDwKkCdEwVpGvTdDdSdWiSdQtCqNdDpTdPgVdKhFdAgRiFdPiVgTgGpLgIdEaGfRiSkYiIkFmRwVmRwAiVgNdKpMvGgIiGyFdPiSyRdViSdEdPiVdAgAhLhDhPdAdSdTwPfAaAaPwLaDdVwKdCwLpEdAaNaKlDfYkItIkIiSfWtKhQgPgApVgDrGpGpSfPdIfLpGaYkFwIkDwKkCdEfVvGvTdDdSdWiSdQtCqNdDpTdPgVdKhFd...
STPAAPLDVKCLEANKDYIIISWKQPAVDGGSPILGYFIDKCEVGTDSWSQCNDTPVKFARFPVTGLIEGRSYIFRVRAVNKMGIGFPSRVSEPVAALDPASTPAAPLDVKCLEANKDYIIISWKQPAVDGGSPILGYFIDKCEVGTDSWSQCNDTPVKFARFPVTGLIEGRSYIFRVRAVNKMGIGFPSRVSEPVAALDPASTPAAPLDVKCLEANKDYIIISWKQPAVDGGSPILGYFIDKCEVGTDSWSQCNDTPVKFARFPVTGLIEGRSYIFRVRAVNKMGIGFPSRVSEPVAALDPASTPAAPLDVKCLEANKD...
5FM8_1_k12
0
-3.2
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdEdIdIpWqEqSaLkSeVkDaVwGdSaQdGdNaPqGaIwViEkYmKwGiVaDrTqKnTpGlEdVtLdFdEiRdEdPiIqPgItGdTgNrNlMlGnElFlLlArIvVlHvGvLqRvYvLcKvEvRvNvShRqKhPaIyYeSyDqSdQpTqAnIvKvWcVlKvDvKlKhAnKpSdTpLdVdRdNdEpEsTcApLvIsWvKvLsVsDvEvAsEsEvWvLsNvTpHdTdYdEpThPhIyLdKhWdQpTcDvKvWpGnAdIrKsArDdYdGd
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6DPO_2_k12
0
-2.5
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12977
P22303
[PH0][Branch1][Ring2][OH0][CH2][CH3][Branch1][Ring2][OH0][CH2][CH3][OH0][H]
CCOP(O)OCC
EdDdApElLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGlGgPiVkSiAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRqFlLaPaPtEhPgKdQhPhWdSpGdVyVdDyArTyTdFhQdSaVaCeYdQaYdVaDdTvLpYpPpGpFfEcGvTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYpPsRfPaTpSaPaTfPaVeLeVeWeIeYeGdGdGlFlYrSgGgAdScSrLrDpVlYnDdGqRvFvLlVcQsAlEqRgThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAdLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
5HF5_1_k12
0
-4.5
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdQaNpPpNlClNdIaMeIeFeHePaTaKpEvErFqNqDdFvDqKvYvIvAvYvMcEvSvQnGvAnHqRqAnGqLkAyKkIyIfPyPhKpEvWaKdAqRdEdTdYpDpNpIqSqEqIaLkIlAqTwPkLwQwQwVaAwSdGdRdAlGfVkFiTwQtYdHtKdKtKdKhAmMdTgVnGvEvYlRqHvLvAlNcSdKpKqYhQaTfPdPdHaQdNdFvEvDrLsElRvKvYlWsKvNcRlInYvNgStPfIiYkGsAwDfIaSfGdSaLdFgDdEpNpTrKnQgWpNgLqGqHpLdGdTwIqQqDvLqLcEcKvEqCpGvVd...
AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
5PH8_1_k12
0
-3.1
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6503
P22303
[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
DdFfQlGlMaLkEdYfKdKpEvDcElQvKvLlVcKcNlLlIfLqEpLdKdPlRpGdVpAvVcNlLvIpPfGlLvPsAlYsInLlFvMsCdVlRlHvAcDlYvLvNvDpDvQvKsVnRvSvLsLlTvSsTnIlNvSrIlKvKvVnLcKvKvRpGlDlDdFlElTsVlSlFlWvLlSqNnTlCqRvFnLlHlClLcKqQcYqSqGlEdEvGvFsMpKpHpNpTdSvRsQsNpEvHsChLrTdNnFdDdLcAvEvYsRsQvVvLsSvDvLvAsIqQvIsYlQvQsLnVlRvVsLlEcNvIvLcQvPcMqIqVcScGqMqLfEn...
DFQGMLEYKKEDEQKLVKNLILELKPRGVAVNLIPGLPAYILFMCVRHADYLNDDQKVRSLLTSTINSIKKVLKKRGDDFETVSFWLSNTCRFLHCLKQYSGEEGFMKHNTSRQNEHCLTNFDLAEYRQVLSDLAIQIYQQLVRVLENILQPMIVSGMLEHETYTLDSILRQLNSFHSVMCQHGMDPELIKQVVKQMFYIIGAITLNNLLLRKDMCSWSKGMQIRYNVSQLEEWLRDKNLMNSGAKETLEPLIQAAQLLQVKKKTDDDAEAICSMCNALTTAQIVKVLNLYTPVNEFEERVSVSFIRTIQMRLRDRKDSP...
4LX1_1_k12
0
-2.7
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s755
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262902
A2QHE5
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O=C(O)CCc1c(F)c(F)c(F)c(F)c1F
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6EVC_1_k12
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753
P51110
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2WGI_1_k12
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177
P04191
[CH1][=Branch1][C][=OH0][CH3]
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3AR6_4_k12
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s139
P43133
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3VO3_1_k12
1
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OV2_1_k12
0
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101587920
Q7NDN8
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4F8H_2_k12
2
-5.4
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145927377
O60885
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6VUF_1_k12
1
-7.3
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s186
Q76LV2
[OH0][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH1][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=C][CH0][Branch1][P][CH0][=CH1][CH0][Branch1][#Branch1][C@@H1][CH2][CH2][CH2][Ring1][Ring2][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][Ring2][Ring1][...
CN1CC(C2C=Cc3occ(-c4cccc(C5CCC5)c4)c3N2)=CN1
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SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKR...
6I5L_2_k12
1
-11.8
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s696
O14744
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NC1Nc2ccn(CCCCc3ccc(C(=O)O)c(F)c3)c2C(O)N1
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8T4O_2_k12
1
-8
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176
P0C0Y8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5EP2_1_k12
0
-2.8
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176
P0ACJ5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3I4P_1_k12
0
-2.3
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174
A6X554
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VKIGINGFGRIGRLAFRRILELGEKSIEVVAINDLTSPALLAHLLKYDSTHGTLNADVSATDDSIVVNGKNYRVYAEPQAQNIPWVKNDGVDFVLECTGFYTSKAKSQAHLDAGAKRVLISAPAGSDLKTIVYNVNDDILTADDRIVSAGSCTTNCLAPLAFFENKEFGIKVGTMTTIHAYTSTQMLLDGPVRGGNFRAARAAGVNTIPHSTGAAKALGLVIPELNGKLQGHAQRVGVVDGSLTELVAILDKKVTADEVNAAIKKHTEGNESFGYNDDEIVSSDVIGTTFGSIFDPTQTEVTSDGDNQLVKTVAWYDNEY...
6IQV_1_k12
0
-2.5
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s98
O34660
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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LNDDATFWRNARHHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQ...
1DGD_1_k12
2
-6.1
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P53396
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5288834
P38058
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5280805
Q93UV0
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8C3Q_1_k12
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445395
Q5XLE4
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W2N_2_k12
1
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31275
Q8CJG0
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5MJC_1_k12
0
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3HDJ_2_k12
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6626
P0ABQ6
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5L4J_1_k12
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O96017
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4BDG_2_k12
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439162
O82413
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6O3J_1_k12
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753
P45073
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MFKILDWYIGRTIVATTALVLVTFVGLSGIIKYVEQLRKVGEGSYDLLQALLFVVLSIPRDVEMFFPMAALLGALIGLGALASSSELVVMQAAGFSKLDIGLSVLKTAIPLMIIVTLLGEWGAPQAQKMARDMRAFATSGGAIVRTGVWARDANDFIFIAKVENEHLYGLNLWRFDENKKLSTVIFSEQVDYVANNEWLMKDAVLTRLVNDIEISKESLPEYRWRTSLAPDKLAVVTVKPEELSLTGLSDYVHYLKASEQDSSRYELALWRKVTQPISIAVMMLMALSFIFGPLRSVTMGARILSGVIAGFSFYISSEFF...
6MJP_1_k12
0
-2.7
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VEVLEVRTGPDAITQIEAYLNPRMGNNNPTDELYGYSADINVASSKASDNPNATTLPTYSVAVIKLPMLNEDMTCDTLLMWEAVSVKTEVMGISSLVNLHQGGKYIYGSSSGTIPVQGTTLHMFSVGGEPLELQGLVASSTTTYPTDMVTIKNMKPVNQALDPNAKALLDKDGKYPVEVWSPDPSKNENTRYYGSFTGGATTPPVMQFTNSVTTVLLDENGVGPLCKGDKLFLSAVDIVGIHTNYSESQNWRGLPRYFNVTLRKRVVKNP
4POS_2_k12
0
-2.7
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3776
P02210
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GPHMTGLAAISDALAADLAGLSFSSPVAHVYNPLLYAREPHVAYLSRFGSPPKEVLFVGMNPGPWGMAQTGVPFGEVAVVTEWLGINGTVTRPAGEHPKKRVDGFACRRSEVSGRRLWGFIRERFGTPERFFARFFVANYCPLLFLTAEGGNITPDKLRRGEQEPLFAACDLALRRTVVLLRPRVVIGVGAFAEARCHEALEGFDVEVGRIIHPSPASPAANRDWAGTALRQLAELGVDF
5H9I_5_k12
0
-1.8
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444205
A0A0S2GKZ1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6NE1_1_k12
0
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446996
511217
[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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2ILV_1_k12
2
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447315
P0ABQ6
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5UIB_2_k12
2
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4HI5_1_k12
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174
Q84P54
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
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8117
P0DOX5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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124886
P42620
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753
P49189
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdLdVePkKdLkTdAkSpVdTaDaGpAaVeGaVaTfVqDlAdPkViSkVmTfAiAdDqGfVfLwApAdVkTwMkVaNwDpNvGrRhPtVfAaGkRdLaSdPpDvGrLgRmWiSiTgTdEdQgLdGdYaNfRiRkYmTkLmNwAiTkAtLqGhLpGvGgAiAdTiRdQiLgTiFyQhThShShPfApHaLeTkMePwYdVwMdPdGaDaGaEdVaVaGaVqGqEdPwViAkIiRfFiDpEdNfIfApDqRlGvAqAqEqKvAqIkKdIkTaTkNvPvPdVaEdGwAaFwYaWdLlNdNrRgEmViRtWiRdPgEqHdFgWd...
LLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVE...
7F71_3_k12
0
-3.4
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5OJE_1_k12
0
-3.1
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149445585
P06276
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][#C]
CC1NC=C(CO)C(C=O)=C1O
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MKKENIISIQSQVFDGFCGNNIAAFVFRRRGHIPKILNTVQYYSKFKHSGVELNSQEVDIILSEYNKDQENDSNIYFLTGYIKNAECVDMVTKNILELRRKRKIHYFIENIINLNFLWVCDPVMGDNGRLYVDERVVESYKKAIEYVDIITPNQYETELLCGIKINEEKDVIKCLDVLLHKGVKIVIITSVNYNFDKDHLFLYVSFFNNKNKIVYFKYKILKIHFNCFGSGDLFSCLLLSFIVKQKGNILHIISKVLNIVQNVIKNSLTGLELNIIENQDIIASDDILIKEEPVF
6SU9_2_k12
2
-5.5
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586408
Q5R5H1
[CH1][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][=C]
Nc1c(F)cccc1C(=O)O
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PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGL...
4OWM_2_k12
2
-5.7
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42627697
P59667
[CH2][C@@][Branch1][C][CH3][C@@H1][Branch1][#Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][C@H1][C@][Branch1][C][CH3][Branch1][=N][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring2][Ring1][Branch1][Ring1][=Branch2][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C...
CC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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TLPQLTPTLVSLLEVIEPEVLYAGYDGTVPDTTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQGNVLCFAPDLIINEQRMGLPYMYDQCKQMLFVSSELKRLQVSYEEYLCMKTLLLFSSVPKEGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHENVTTLPQLTPTLVSLLEVIEPEVLYAGYDGTVPDTTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQGNVLCFAPDLIINEQRMGLPYMY...
5UC1_1_k12
1
-9.2
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s269
Q27701
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Cc1cc(SCC2NNC(c3ccc(C(F)(F)F)cc3)S2)ccc1OCC(=O)O
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6A6P_1_k12
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753
P13922
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Z2J_2_k12
0
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s138
O23254
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=N][CH2][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch2]
CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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6UXJ_1_k12
1
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6FWL_2_k12
0
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s197
Q9Y5F8
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C[C@H]1CN(C2CCN(C3C=C(Cl)C=CN3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
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8R4X_3_k12
1
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s148
P14489
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O=c1[nH]c2c(c(=O)[nH]1)NNN2
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5YJ2_2_k12
2
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8117
Q99835
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4JKV_4_k12
0
-3
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s573
Q04544
[CH3][CH1][NH0][Branch1][C][H][CH1][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][P]
CC1=CC(C)NC(Nc2ccccc2)N1
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APPTLWSRVTKFGSGWGFWVSPTVFITTTHVIPTSAKEFFGEPLTSIAIHRAGEFTLFRFSKKIRPDLTGMILEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVYKRANDWVVCGVHAAATKSGNTVVCAVQAPTLWSRVTKFGSGWGFWVSPTVFITTTHVIPTSAKEFFGEPLTSIAIHRAGEFTLFRFSKKIRPDLTGMILEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVYKRAN...
6T82_1_k12
0
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444279
P0C0Y8
[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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FSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLFYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNH
1L9J_3_k12
2
-5.4
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753
P63142
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAvLlGvRvKlLqLqLaRfVqNlDvIqMfHdTfGdDlElIaPqHeVdGeLqQqAaTwLpRvDvAsLvLvEsIcTvRvKsNvLqGqMkThAfIyCaDyDpDqMqNfItIqGfImFdTgDpGvDlLvRvRvVvFvDpTdGpVdDdMrRrDgAhShIcAnDvVrMtTgRgGdGfIaReIdRePrGrTdLgAnVnDvAvLvNvLvMcQvSvRvHvIhTfCkVhLfVyAdDdGnDrHhLtLgGgVmVdHgMvHvDsLsLpRdAdAdLlGvRvKlLqLqLdRfVcNlDvIqMfHaTfGdDpElIaPqHeVdGeLqQfAaTaLvRv...
GALGRKLLLRVNDIMHTGDEIPHVGLQATLRDALLEITRKNLGMTAICDDDMNIIGIFTDGDLRRVFDTGVDMRDASIADVMTRGGIRIRPGTLAVDALNLMQSRHITCVLVADGDHLLGVVHMHDLLRAALGRKLLLRVNDIMHTGDEIPHVGLQATLRDALLEITRKNLGMTAICDDDMNIIGIFTDGDLRRVFDTGVDMRDASIADVMTRGGIRIRPGTLAVDALNLMQSRHITCVLVADGDHLLGVVHMHDLLR
3K2V_2_k12
0
-3.2
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753
P14779
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdIaKdEdMfPaQePdKdTqFdGpElLqKgNqLlPcLlLlNqTdDlKcPnVlQvAsLvMlKvIvAcDvEvLrGhEqIkFhKwFgEdAgPnGpRdViTaRmYeLgSqSaQlRqLqIlKvEvAcCqDpEvSvRwFkDfKfNdLqSdQlAlLlKvFlVvRcDvFqAlGpDcGaLqFqTnSnWgTpHpEdKvNvWnKlKfAvHcNqIlLqLlPvScFqSdQvQvAnMlKlGvYlHvAvMvMlVlDvIlAlVvQlLlVvQvKvWqEvRpLdNdApDvEdHwIdEfVqPlEqDsMlTlRqLsTqLlDqTsIcGcLcCqGaFqNvYh...
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNE...
1ZO9_1_k12
0
-2.8
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456468
Q5R651
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@@H](N)C(=O)O
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5M3Z_1_k12
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2806372
P10258
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COC(=O)c1cccc(NS(C)(=O)=O)c1
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7FRF_1_k12
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753
Q7T6D2
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OCC(O)CO
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4HC6_1_k12
0
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