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
s696
P51570
[OH0][=CH0][CH2][CH2][CH2][C@H1][C@H1][Ring1][=Branch1][C@@][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][C@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring2][OH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][H][NH0]...
O=C1CCC[C@@H]2NC(N[C@H]3Nc4ccccc4O3)NC3(CCCCC3)[C@@H]12
HdAdAaLdRdQlPdQaVpAvErLqLvAvEvAfRqRvAvFlRcEvEvFvGvAdEgPfEqLwAkVkSkAfPfGfRkVwNwLlIfGqEpHpTqDlYlNlQlGfLkVtLwPmMfAgLwEsLwMiTkVmLkVtGkSdPfRdKaDqGqLkVaSwLeLaTeTpSdEdGvAfDfEpPdQrRiLdQmFdPgLqPaTdApQvRgSqLdEaPaGdTpPrRlWlAcNlYlVlKsGqVlIsQrYlYvPpAfAdPdLqPgGyFmSyAmVyVmVyStSsVpPdLpGpGqGfLrSpSrSsAlSrLvEnVlAnTsYnTvFvLsQcQvLrCtPnDdSd...
HAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEV...
6Q90_1_k12
1
-11.4
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8076
Q64BR7
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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RPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLG...
3S1E_4_k12
0
-3
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s772
H3ZPL1
[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
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VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
1OHJ_2_k12
1
-10.1
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6503
P0AC41
[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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PAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDA...
3FZL_1_k12
0
-4.5
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176
P00282
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ERIKLLFKEKALEILMTIYYESLGGNDVYIQYIASKVNSPHSYVWLIIKKFEEAKMVECELEGRTKIIRLTDKGQKIAQQIKSIIDIMEND
3OV8_1_k12
0
-2.3
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753
A0A0H2VDN9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
4UPS_1_k12
0
-3.9
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s563
Q0IHV9
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2YAN_2_k12
0
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s474
P83775
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6KWT_1_k12
1
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s579
Q6DN04
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SCNCC1=CNCC=C1
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4TRF_2_k12
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4CQI_1_k12
0
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753
P55789
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OCC(O)CO
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3TWL_1_k12
0
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s553
P00362
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1NQ5_1_k12
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753
H1ZV37
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OCC(O)CO
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5NWB_1_k12
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753
B3VI56
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OCC(O)CO
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7ES0_3_k12
0
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7H77_1_k12
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s160
Q58791
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5SP4_1_k12
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s82
P47811
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MNYQLLKTFSRQPIQFGRFLARLLAGLVNTLKITRTSKSIELNLRIALPYLTPQQRIAITEKAVRNELTSYFEFLSIWGSSNSKNISRIHRIEGEHFFHEALAAKKGVVLIVPHFGTWEVMNAWCAQFTSMTILYKPVKNADADRFVREARSREQANLVPTDESGVRQIFKALKQGETTVILPDHTPNVGGDMVNYFGVPLASSNLSAKLIQKTKAKALFLYAIRNENDGFTMHIEPMDEKIYEGTADDGTYVIHQAIEQLIYQYPEHYHWSYKRFKANPALDNIYNIDPTEALKIVDRLKAEALKTSTQPEPIQTSVM
5KN7_2_k12
2
-6.4
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679
P00338
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
7GJ5_2_k12
0
-2
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s1093
O60547
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C[C@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](N3CNC4=C3NC(N)NC4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1=O
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RNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSELYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQKLNWKPRVAF...
6GPL_4_k12
1
-11.9
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57413727
P00749
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7AYN_1_k12
1
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71888003
O60885
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CCc1c(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)[nH]c(C)c1C(C)=O
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5D3N_1_k12
1
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753
Q8BUV3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4TK1_2_k12
0
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444655
P0A8I4
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NC(=[NH2+])c1ccccc1
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5CAJ_1_k12
0
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s700
Q9H773
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1[C@@H]4COC(=O)C4CC[C@@]13C)[C@@H]2O
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GRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYP...
7MU5_1_k12
1
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311
Q8Y8D7
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8117
P0AB73
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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5GK5_2_k12
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753
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[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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753
P29736
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MYR_5_k12
0
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4GNP_1_k12
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Q0B5P1
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2WBP_2_k12
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69813446
P0DUD9
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NC(=O)c1ccc(OCC2CC2)cc1
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7PWK_1_k12
1
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444205
P15813
[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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RLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSQDSDTVRSLKPWSQGTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVHPGQASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTRETVQWLLQGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGPGRLLLVCHVSGFYPKPVWVKWMRGEQEQQGTQPGDILPNADETWYLRATLDVVAGEAAGLSCRVKHSSLEGQDIVLYWH
3U0P_4_k12
0
-3.2
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15560611
Q5IS73
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO
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7FEE_6_k12
0
-4.7
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s152
O60885
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][N]
CC(=O)NC1=C(NC(=O)[C@@H](C)c2cccc(Cl)c2)CNC=C1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNnVdQtLfRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEA_2_k12
2
-6.7
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AMVVTLDGEILQPGMPLLHADDLAAVRGDGVFETLLVRDGRACLVEAHLQRLTQSARLMDLPEPDLPRWRRAVEVATQRWVASTADEGALRLIYSRGREGGSAPTAYVMVSPVPARVIGARRDGVSAITLDRGLPADGGDAMPWLIASAKTLSYAVNMAVLRHAARQGAGDVIFVSTDGYVLEGPRSTVVIATDGPCLLTPPPWYPILRGTTQQALFEVARAKGYDCDYRALRVADLFDSQGIWLVSSMTLAARVHTLDGRRLPRTPIAEVFAELVDAAIVSDR
6Q1Q_1_k12
0
-3.5
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445318
Q60972
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][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]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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QSLFQPITLGALTLKNRIVMPPLTRSRASQPGDVANHMMAIYYAQRASAGLIVSEGTQISPTAKGYAWTPGIYTPEQIAGWRIVTEAVHAKGCAIFAQLWHVGRVTHPDNIDGQQPISSSTLKAENVKVFVDNGSDEPGFVDVAVPRAMTKADIAQVIADYRQAALNAMEAGFDGIELHAANGYLINQFIDSEANNRSDEYGGSLENRLRFLDEVVAALVDAIGAERVGVRLAPLTTLNGTVDADPILTYTAAAALLNKHRIVYLHIAEVDWDDAPDTPVSFKRALREAYQGVLIYAGRYNAEKAEQAINDGLADMIGFG...
4AWT_3_k12
1
-7.4
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444205
P00734
[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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5DO4_5_k12
0
-4.5
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s703
Q92PX0
[NH0][Branch1][Ring1][CH2][CH3][CH0][Branch1][#C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][ClH0][=CH1][NH0][Branch2][Ring1][=Branch2][CH2][CH1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][N][H][CH0][Ring2][Ring1]...
CCn1c(Cc2ccc(OC)cc2Cl)cn(CC2NC3=CC=C(Cl)NC3N2)c1=O
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6CML_3_k12
1
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24310
Q8NJT4
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][P]
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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7PR5_1_k12
2
-5.5
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445395
Q02899
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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1K03_1_k12
1
-10.2
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s536
P11609
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5VCJ_6_k12
1
-7.7
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7GAS_2_k12
0
-2.5
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s601
O14744
[OH0][C@@H1][Branch2][Ring1][O][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][CH1][=CH1][Ring1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring2][Ring1][#Branch1][CH2][NH0][CH2][CH2][CH2][C@][Ring1][Branch1][CH2][CH2][NH0...
NC1=C2C=CN([C@@H]3O[C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O)C2NCN1
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RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPI...
6RLL_1_k12
1
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P15559
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P11838
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Q15047
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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ENLYFQGDLIVSMRILGKKRTKTWHKGTLIAIQTVGPGKKYKVKFDNKGKSLLSGNHIAYDYHPPADKLYVGSRVVAKYKDGNQVWLYAGIVAETPNVKNKLRFLIFFDDGYASYVTQSELYPICRPLKKTWEDIEDISCRDFIEEYVTAYPNRPMVLLKSGQLIKTEWEGTWWKSRVEEVDGSLVRILFLDDKRCEWIYRGSTRLEPMFSM
5KCO_1_k12
0
-1.6
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174
P11797
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7F9T_4_k12
0
-2.3
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763337
P0DTE8
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][CH2][NH0][CH2][CH2][SH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring1][#C]
Oc1cccc(CN2CCSCC2)c1
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5QQQ_1_k12
2
-5.2
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s1113
Q06486
[CH0][=Branch1][C][=OH0][Branch2][Ring2][S][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch2][Ring1][=N][CH0][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][OH0][CH1][Ring1][=N][C@H1][Branch1][C][CH3][CH3][=CH1][Ring2][Ring1][#Branch1][CH0][=...
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6F26_1_k12
1
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s260
Q8JUX6
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH1][NH0][Branch1][C][H][CH1][=CH1][SH0][Ring1][=Branch1]
C1=CSC(C2NCNN2)N1
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7HIF_4_k12
2
-5.3
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156600253
P06276
[CH2][Branch2][Ring1][=C][CH2][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][Ring1][=N][OH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][NH0][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Bran...
CC(C)(C)OC(=O)N1CCC[C@H](CNCCOc2cccc3c2ccn3Cc2ccccc2)C1
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7AWI_3_k12
1
-10.5
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s52
P11838
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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EVQLVESGGGVVPPGRSLRLSCATSGFTFSNYGMHWVRQAPGKGLEWVAIIWYDGSRNFYAASVEGRFTISRDNSKNTLYLQMNSLRVEDTAVYYCARAAYYDTSGYGDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSESVLTQPPSVSGAPGQTVTISCTGGSSNIGAGYDVHWYQQLPGTAPKLLIYGNINRPSGVPDRFSGSKSGTSASLAITGLQAEDEADYYCQSYDRRL...
6AXK_2_k12
0
-4
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4369116
P01854
[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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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
3NLH_5_k12
1
-7.6
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444205
P24627
[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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3IB0_1_k12
0
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176
P06278
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6TOY_1_k12
0
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s299
P95629
[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...
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APAPFADFAPPVRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGVEGLVQEYSLSSQEGVALMCLAEALLRIPDTATRDALIRDKIADGNWKSHLRSLFVNAATWGLVVTGKLTSTVNDRSLAAALTRLISRCGEPVIRRGVDMAMRMMGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMG...
7MYC_3_k12
1
-10.5
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174
Q8ZNW0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CCS_1_k12
0
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s608
P06654
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4QLU_1_k12
1
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1943
O58456
[CH0][Branch1][C][CH3][=Branch2][Ring1][#Branch1][=CH1][CH2][OH0][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][H][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCC(C)=CCCC(C)=CCONC(=O)CP(=O)(O)O
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8T70_3_k12
1
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753
Q9I685
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYIPEPMDLSLVDLPESLIQLSERIAENVHEVWAKARIDEGWTYGEKRDDIHKKHPCLVPYDELPEEEKEADRNTAMNTIKMVKKLGFRIEKED
6UAM_1_k12
0
-2.6
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s627
P9WN39
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NC(=[NH2+])NC[C@H](N)C(=O)O
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SRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDY
4FCI_1_k12
2
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s528
P0ABQ6
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CCC1=C(OCCCOc2ccccc2CCC(=O)O)C(N)NC(N)N1
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5UJF_2_k12
1
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79025
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s657
P97438
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7NMJ_2_k12
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444205
Q9QSQ7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3KQ4_1_k12
0
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444205
P00533
[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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5GJS_1_k12
0
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s649
P42229
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7TVB_1_k12
1
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s735
P41182
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CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CNCCN1C1NCC(Cl)=C(N3)N1
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6EW8_1_k12
1
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969488
Q8ZR43
[CH2][NH0][C@H1][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Ring1][=Branch1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH2][CH2][Ring2][Ring1][=Branch2]
COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
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7N4W_2_k12
1
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753
Q99873
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NT2_1_k12
0
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64945
P14639
[C@][Branch1][C][CH3][C@@H1][Branch2][Ring1][N][C@][Branch1][C][CH3][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][=N][CH2][CH1][=CH0][C@@][Ring2][Ring1][Ring2][Branch1][C][CH3][CH2][CH2][C@][Branch1][#Branch1][CH0][=Branch1][C][...
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
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PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAA
5X8S_1_k12
1
-14
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177
P49105
[CH1][=Branch1][C][=OH0][CH3]
CC=O
AdTfKkAkVkCwVwLkKdGaDdGaPdVkQtGwIiIwNiFwEdQaKpEdSpNlGgPkViKkViWwGtSkIiKfGdLaTaEaGfLwHkGfFkHwVwHaEcFaGqDdNcTpAvGhCpTvSpAlGhPfHgFaNaPvLpSpRfKwHdGfGaPqKpDdEpEtRhHgVlGtDgLyRdNtVfTgAaDhKnDrGrVmAtDgVdStIdEiDhSsVsIaSdLcSdGdDpHrCrIqIaGrRiTkLmVfViHaEnKaAhDqDcLgGlKpGpGpNdEdEvSsTrKgThGsNpArGhSdRgLgAiCmGtVgImGhItAdQd
ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLRNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
2VR7_2_k12
0
-1.8
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[0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P67998
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdIdRdPpEvCqFwEdLfLdRaVfLpGaKdGaGpYaGfKtVkFtQwViRaKgVcTdGdApNnThGrKpIiFwAiMkKgVkLhKaKcKdHaPpFqIaVwDdLwIdYdAwFdQdTdGdGrKmLiYiLtItLiEhYdLaSlGqGfEpLvFlMvQvLcElRqEvGlIvFdMdElDvTqAlClFlYqLlAlElIvSlMvAvLlGvHvLlHvQvKvGfIkIdYdRlDpLdKdPsEnNqIwMgLaNhHqQqGgHhVtKyLhThDsFdGgLpCpKmEdSgIhTvIpEpYpMpAdPpEcIvLvMdRvShGvHrNhRsAlVsDvWlWlSv...
KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKESITIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKPL
4RLO_2_k12
0
-3.8
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s629
Q498M4
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CC1=C(c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)C(C)(C)C)cc2)SCN1
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PRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTAS...
7Q2J_1_k12
1
-12.9
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174
Q60737
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NPD_2_k12
0
-2.1
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174
Q9K151
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4H9I_1_k12
0
-2.7
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s731
P22734
[CH0][Branch1][=C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][=C][CH2][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][SH0][Ring2][Ring1][#Branch1]
CC1=C(C2C=CNN2)SC(COc2cccc(Cl)c2)N1
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5LQN_1_k12
1
-7.4
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8172
P42212
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATYGKLTLKFISTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNFNCHNVYITADKQKNGIKANFKIRHNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTCSVLSKDPNEKRDHMVLLERVTAAGITHGM
7PD0_3_k12
0
-3.3
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82313
532667
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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7LR6_2_k12
2
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8S8W_3_k12
0
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753
Q6JP77
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3W1Q_2_k12
0
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91668550
P51449
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4YMQ_1_k12
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s212
O87489
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1M7H_1_k12
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11829766
Q2JZQ5
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OC[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7FIR_1_k12
2
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s179
Q9KSX0
[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
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5FH0_1_k12
2
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174
Q23917
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PMJ_1_k12
0
-3.4
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155815
P58399
[CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH0][=CH0][Branch1][=N][NH0][Ring1][=C][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring1][=C][OH0][CH2][CH0][Branch1][C][OH1][=OH0]
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
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SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKLYRYHLKPFCKKADDCSLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCCYKKLTGCNPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKLYRYHLKPFCKKADDC
8DND_1_k12
1
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P42212
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4BUI_2_k12
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760
A9R7I1
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2HUI_1_k12
0
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440044
D4Z2G1
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6WSI_3_k12
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