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
974
O08342
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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SLPKYKPQVNSSINDYICKNNLKAPKIEEDYTSYFPKYAYRNGVGRPEGIVVHDTANDRSTINGEISYMKNNYQNAFVHAFVDGDRIIETAPTDYLSWGVGAVGNPRFINVEIVHTHDYASFARSMNNYADYAATQLQYYGLKPDSAEYDGNGTVWTHYAVSKYLGGTDHADPHGYLRSHNYSYDQLYDLINEKYLIKMGKVAPWLPKYKPQVNSSINDYICKNNLKAPKIEEDYTSYFPKYAYRNGVGRPEGIVVHDTANDRSTINGEISYMKNNYQNAFVHAFVDGDRIIETAPTDYLSWGVGAVGNPRFINVEIVHT...
4KNL_6_k12
0
-3.5
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1884
P0DTU4
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O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1
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5CC2_1_k12
1
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s42
P00157
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1HI5_1_k12
1
-7.7
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s443
P0A030
[C@@H1][Branch2][Ring2][=Branch2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][Branch1][Ring1][OH0][H][OH0][Ring1][O][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Bran...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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MEDEIRKAAEILAKSKHAVVFTGAGISAESGIPTFRGEDGLWRKYDPEEVASISGFKRNPRAFWEFSMEMKDFAEPNPAHYAIAELERMGIVKAVITQNIDMLHQRAGSRRVLELHGSMDKLDCLDCHETYDWSEFVEDFNKGEIPRCRKCGSYYVKPRVVLFGEPLPQRTLFEAIEEAKHCDAFMVVGSSLVVYPAAELPYIAKKAGAKMIIVNAEPTMADPIFDVKIIGKAGEVLPKIVEEVKRLR
1S7G_5_k12
1
-10.8
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1567
Q66D52
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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PQSEARRRILETAWRLIARRGYHNVRIHDIASELGTSNATIHYHFPSKKDILLEALRRNVKLAFDRQVAELHTIADARERLVRLVELQLPTPGLLRDEWSVWLQVWTESTLNPKIRDLYNDAYDRWYQTIAMTIRTGQKQGVFRDQDADELATRLSALIDGLGIQVLTGKRGCSVDHMRQHLNDFIEHNIVERQSEARRRILETAWRLIARRGYHNVRIHDIASELGTSNATIHYHFPSKKDILLEALRRNVKLAFDRQVAELHTIADARERLVRLVELQLPTPGLLRDEWSVWLQVWTESTLNPKIRDLYNDAYDRWYQ...
4KWA_3_k12
0
-2.2
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8117
P01556
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ELD_7_k12
0
-2.5
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8200
P14061
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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1UED_2_k12
0
-4.1
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753
Q8CM25
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2JEN_1_k12
0
-3.1
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10165410
P00431
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=CH1][Ring1][Branch2]
CC1NC=CN1
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
1AEU_1_k12
0
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s164
Q08881
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CC1=CC(NC2NN(C3CCOCC3)C(=O)c3cc(CN4CCN(C)CC4)ccc32)NN1
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GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYERSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAI
3MJ1_1_k12
1
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8200
O95831
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4D52_4_k12
0
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6503
O66841
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NC(CO)(CO)CO
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5JE2_4_k12
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s180
P11838
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88337
Q6N8N2
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O=C(O)c1ccc(C2CCCCC2)cc1
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6C2D_1_k12
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s102
Q58242
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O14965
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3E77_2_k12
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s299
P00363
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2HSD_1_k12
1
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445318
P05979
[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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3N8Y_4_k12
2
-5.7
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s597
P19821
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][CH2][CH2][Ring2][Ring1][#Branch1]
NC1C=CN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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ALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYS...
3T3F_3_k12
2
-5.8
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s11
Q48436
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3WYE_1_k12
1
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753
Q14680
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5MAH_1_k12
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5288834
P06239
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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7PIG_1_k12
0
-4.8
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s701
P29274
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CC1C=C2C(=C(c3ccc(C(=O)O)cc3)NN2C(=O)c2c(Cl)cccc2Cl)S1
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6T50_3_k12
1
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8172
P49008
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4NBI_1_k12
0
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753
Q9KEI9
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6DP4_1_k12
0
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4I7O_4_k12
0
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753
Q9NZQ7
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3SV8_1_k12
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s371
P0DTC1
[C@@H1][Branch2][Ring2][Branch2][NH0][Branch2][Ring2][Ring1][CH0][=Branch1][C][=OH0][C@H1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][C@H1][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][CH2][Ring1][Branch2][H][CH2][OH0][CH3][H][Branch2][Ring1][#Branch2][C@@H1][Branch2][Ring1][Ri...
COC[C@@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC1NC=CS1
SdGaFdRdKfMdAaFpPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMfLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNrFmLwViQgArGpNhVdQtLwRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfHnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRHNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGV
8HHU_1_k12
2
-7
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753
P81446
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdVdTdCdTdApSdEkPdIkVfRfIkVaGfRfNlGlMfTtVwDfVqRpDpDlDdFqHdDaGpNgQfIiQwLtWaPhSdKpSlNdNpDrPqNrQrLiWwTiIcKdKpDlGqTfItRdSgNpGqSwCtLfTfTaYpGdYqTaAaGpVgYfVtMhItFhDhCcNvTpApVdRvElArTrIgWwQdIaWdGpNlGaTwIiIaNrPvRvSsNrLwVtLwAfAqSqSfGrIdKgGpTgTtLiThVtQhThLdDaYqTfLrGrQrGgWmLdAtGhNhDpTsAfPfRdEkTwTfIkYaGaFfRpDrLfCtMwEfSaAdGdGwSaViYa...
AVTCTASEPIVRIVGRNGMTVDVRDDDFHDGNQIQLWPSKSNNDPNQLWTIKKDGTIRSNGSCLTTYGYTAGVYVMIFDCNTAVREATIWQIWGNGTIINPRSNLVLAASSGIKGTTLTVQTLDYTLGQGWLAGNDTAPRETTIYGFRDLCMESAGGSVYVETCTAGQENQRWALYGDGSIRPKQLQSQCLTNGRDSISTVINIVSCSAGSSGQRWVFTNEGAILNLKNGLAMDVAQANPSLQRIIIYPATGNPNQMWLPVP
1M2T_1_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8200
T2KMF4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
QdIaTfFwSdYaIdSdIvNvEqGpLhSpQaSqTfVfFqSeIwDdQaDfKpRqGgNwMiWwFtAqTdYqDaGfViNwKtYhDqGlYrAhFiTdVtYfQgHdNdEpDpDdPqNqSgIdApNhDrIhSwRhIyVwKdTqDdSpQvGrRwViWwItGwTgRqDqGgLiSwRtYqDdEqEwKqDrItFiQdNdFdFfYdEdKdNpGrKgHtLwQtVwNnGeIwEdEdIlSdPpEqQkLiLwItSaTtPqEqGfLiIwMmFaDgInKvEvSrKdFiIgDqDpSpFaSdTpAvMrHgKrTfIhAfSqTyLwYdRdQdGdDqQwIiYw...
QITFSYISINEGLSQSTVFSIDQDKRGNMWFATYDGVNKYDGYAFTVYQHNEDDPNSIANDISRIVKTDSQGRVWIGTRDGLSRYDEEKDIFQNFFYEKNGKHLQVNGIEEISPEQLLISTPEGLIMFDIKESKFIDDSFSTAMHKTIASTLYRQGDQIYIGTSTDGLYTYSITQKTFEKVIPGTKQIQAILQQSPTRIWVATEGAGLFLINPKTKEIKNYLHSPSNPKSISSNYIRSLAMDSQNRLWIGTFNDLNIYHEGTDSFASYSSNPVENGSLSQRSVRSIFMDSQGGMWLGTYFGGLNYYHPIRNRFKNIRNIP...
4A2L_7_k12
0
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s744
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5O08_1_k12
1
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3776
Q58206
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1L2T_1_k12
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445184
P00782
[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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GWVSGQLRYSVVEESEPGTLVGNVAQDLGLKGTDLLSRRLRLGSEENGRYFSLSLVSGALAVSQKIDRESLCGASTSCLLPVQVVTEHPLELTRVEVEILDLNDNSPSFATPDREMRISESAAPGARFPLDSAQDPDVGTNTVSFYTLSPNSHFSLHVKTLKDGKLFPELVLEQQLDRETQARHQLVLTAVDGGTPARSGTSLISVIVLDVNDNAPTFQSSVLRVGLPENTPPGTLLLRLNATDPDEGTNGQLDYSFGDHTSETVKNLFGLDPSSGAIHVLGPVDFEESNFYEIHARARDQGQPAMEGHCVIQVDVGDAN...
4ZPN_1_k12
2
-5.6
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s1130
Q9WZC3
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NC(=O)C1=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](O)[C@@H]3O)[C@@H](O)[C@H]2O)CCC1
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ENLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADNLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASS...
8TD5_1_k12
1
-9.5
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753
P9WQE1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SGNDIAIVGMAGRFPGADSVGEFWELLRSGREGITRFSDEELAAAGVPAALRADPAYVRAHGILPDVDLFDTGFFEFTPAEAEVIDPQHRLFLESCHTALEDAGYDPRRYDGLISVYGGAAINTYLQRHVLPSIDQTATSDHFRVMVGNDKDFLATRVSYKLDLRGPSYSVQTACSTSLVAIHLACQGLINGECDMALAGGVTVKLPQARGYLYEEGAILSPDGRVRTFDAEAGGTVLGNGVGIVVLKLLADALDAGDTIHAVIKGTATNNDGSLKVSYAAPGKEGQAAVVAEAHAVSGTEPESVTYVEAHGTATRLGDP...
4WKY_2_k12
0
-2.9
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4369116
O81395
[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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4CX6_3_k12
1
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s419
Q1CTU9
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
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5T53_1_k12
1
-9.3
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s758
Q96LA8
[CH0][Branch2][Ring1][#Branch2][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][CH2][NH0][Branch1][C][CH3][CH2][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Branch2][Ring1][Branch1][OH0][C@@H1][CH2][C@@H1][Branch1][N][OH0][CH2][CH2][C@H1][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][Ring1][...
CNCCN(C)CC1=CNNC1c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1
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4Y30_3_k12
1
-8.2
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64960
Q9X0C6
[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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PDVDECALGANPCEHAGKCLNTLGSFECQCLQGYTGPRCEIDVNECISNPCQNDATCLDQIGEFQCICMPGYEGVYCEINTDECASSPCLHNGRCVDKINEFLCQCPKGFSGHLCQS
4XL1_2_k12
0
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174
B2HL06
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QTPDREKALELAVAQIEKSYGKGSVMRLGDEARQPISVIPTGSIALDVALGIGGLPRGRVIEIYGPESSGKTTVALHAVANAQAAGGVAAFIDAEHALDPDYAKKLGVDTDSLLVSQPDTGEQALEIADMLIRSGALDIVVIDSVAALVPRAELEGEMGDSHVGLQARLMSQALRKMTGALNNSGTTAIFINQLRTGGKALKFYASVRMDVRRVETLKDGTNAVGNRTRVKVVKNKCSPPFKQAEFDILYGKGISREGSLIDMGVDQGLIRKSGAWFTYEGEQLGQGKENARNFLVENADVADEIEKKIKEKLGI
4PR0_2_k12
0
-2.5
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92849154
P0DTC1
[NH0][Branch1][C][H][CH1][=CH0][Branch1][O][C@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][S][Ring1][=Branch1]
C[C@H](CN)c1c[nH]c2ccccc12
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PILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVY
7T5J_1_k12
2
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439846
P23141
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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5QYK_1_k12
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174
A0A0M3Q1Q3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5C05_1_k12
0
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753
P83513
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DCJ_2_k12
0
-2.7
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6603746
B1LL57
[CH0][Branch1][=Branch1][OH0][CH2][CH2][CH2][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Branch2][Ring1][C][CH2][C@H1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][Ring1][Branch2][=CH1][Ring2][Ring1][=Branch1]
CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
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3K4S_1_k12
1
-7.2
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5288845
P07221
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
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3TRP_1_k12
0
-4
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s407
Q28811
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7VJ5_1_k12
1
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448032
P32340
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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SGAGPTSFKTMKVIDPSDKPNVLILGSGWGAISFLKHIDTKKYNVSIISPRSYFLFTPLLPSAPVGTVDEKSIIEPIVNFALKKKGNVTYYEAEATSINPDRNTVTIKSLSAAEIKYDYLISAVGAEPNTFGIPGVTDYGHFLKEIPNSLEIRRTFAANLEKANLLPKGDPERRRLLSIVVVGGGPTGVEAAGELQDYVHQDLRKFLPALAEEVQIHLVEALPIVLNMFEKKLSSYAQSHLENTSIKVHLRTAVAKVEEKQLLAKTKHEDGKITEETIPYGTLIWATGNKARPVITDLFKKIPEQNSSKRGLAVNDFLQV...
5YJW_6_k12
0
-3.8
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s131
P9WGR1
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CC1=CC(CNC(=O)C2=C[C@H](CS[C@@H]3NC(C)=CC(C)N3)ON2)=CCN1
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
4UVI_2_k12
1
-8.6
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753
P01854
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdGqVkSdAkYdLkSdRwPfSaPlFcDvLlFfIpRvKnSwPtTkIiTkCiLkViVkDhLdApPdSdKpGwTdVkNdLkTdWkSaRwApSvGgKdPdVfNdHdSkTdRwKdEwEdKaQdRpNvGgTiLiTmViTmSiTmLgPtVdGhTsRvDcWqIvEvGwEtTkYmQkCiRwVmTdHdPpHpLdPpRdAiLdMiRdSmTdTgKdTdSdGdPdRwAdAaPkEdVkYdAkFdAwTdPdEdWdPpGdSdRpDfKkRtTkLiAkCmLkIiQwNqFtMdPdEqDrIkSdVkQwWkLdHaNpEnVdQtLdPdDpAvRqHkSdTkTd...
RGVSAYLSRPSPFDLFIRKSPTITCLVVDLAPSKGTVNLTWSRASGKPVNHSTRKEEKQRNGTLTVTSTLPVGTRDWIEGETYQCRVTHPHLPRALMRSTTKTSGPRAAPEVYAFATPEWPGSRDKRTLACLIQNFMPEDISVQWLHNEVQLPDARHSTTQPRKTKGSGFFVFSRLEVTRAEWEQKDEFICRAVHEAASPSQTVQRAVSVNPMEVQLLESGGGLVQPGGSLRLSCAASGFTFGNYDMAWVRQAPGKRPEWVSSIDTGGDITHYADSVKGRFTISRDNAKNTLYLQMNSLRPEDTAVYWCATDEEYALGPN...
5NQW_3_k12
0
-3.8
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s793
P0C0Y9
[NH0][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][C@@H1][Branch1][S][NH0][Branch1][C][H][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][=Branch1]
NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
NdHpIaQdHpQvMlVaQvQvLlSvAvLlEcKvSvAvNaGwRdLkGaVkAwVkIaDaTvGvSvGrAdIiAdGiWdRqMqDaEdPkFfPaMcCfSlTvSlKlVlMlAlVlAlAlLvLlKqQvScEvQvTpPvEcLqMqSvQdPwQdPaVqAaSpGvDlLaVdNdYfNaPpIpTsEvRvFaVhGvKhStMdTgFnDlEvLlSsAlAcTcLfQaYvSvDgNqAsAsMqNvLvIsLqAvKvLqGvGhPqQvKsVsTvAvFlAlRvSvIvGpDqDpKfFaRgLaDdRdNgEpPpSvLsNqTqAgIdPpGpDdLsRhDnTiSgTgPn...
NHIQHQMVQQLSALEKSANGRLGVAVIDTGSGAIAGWRMDEPFPMCSTSKVMAVAALLKQSEQTPELMSQPQPVASGDLVNYNPITERFVGKSMTFDELSAATLQYSDNAAMNLILAKLGGPQKVTAFARSIGDDKFRLDRNEPSLNTAIPGDLRDTSTPRAMALSLQKLALGDALGQVQREKLSHWLRGNTTGAASIRAGLPSGWSVGDKTGSGDYGTTNDIAVVWPTGRPPLVIVTYFTQPQQQAESQRPVLAKAAAIVASHY
6BPF_1_k12
2
-6.7
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s651
P04048
[NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][Ring1][=C]
C1=C(C2=Cc3cc(-c4ccccc4)[nH]c3NC2)CNN1
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IDPTQLPYDHKWEFPRNRLSFGKTLGGKVVEATAQGLIKSDAAMTVAVKMLKPSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLDLEDLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTITKICDFGLARVISNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFREHAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISE
7KHJ_1_k12
1
-9.1
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s560
P41182
[CH3][CH0][=CH0][C@@H1][Branch2][Ring1][N][NH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][CH0][=CH0][Branch1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Ring1][O][H][CH1][=CH1][CH2][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][=Branch1]
CC1=C2NC(=O)C3=C(NCC=C3)N(C3CC3)[C@H]2NC=C1
VdPdIdSdPfIfEdTeVdPdVwKfLwKdPpGpMdDaGaPaKaVdKdQeWdPdLeTdEdEvKpIqKvApLfVpEvIvCvTcEvMcEvKpEvGpKqIwSdKfIdGdPdEpNaPdYhNaTfPyVwFdAdIdKdKdKdDdSdTdKdWdRdKtLaVtDdFdRpEgLvNaKvRgTtQdDaFdWdEdVpQpLpGdIdPaHdPqAqGqLdKaKfKfKpSaVkTwVkLwDfVwGpDpAqYqFsSlVaPfLyDdEvDvFvRqKrYnTaAkFhTfIdPdSrIhNdNdEdTdPgGnIgRiYgQtYgNgVtLgPhQpGpWhKrGcSrPqAvIr...
VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDICKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYY...
4PUO_1_k12
1
-10.2
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90655273
P00326
[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
MdKaGdDdKpKvVlIlQvHlLlNlKvIlLlGlNlElLlIlAlIlNvQlYlFqLvHvSlRvMvWcNvDvWvGlLlKnRqLsGsAvHvEsYnHvEvSsIvDvEsMvKvHlAnDvKvLsIcEvRvIcLvFvLnEvGhLdPrNdLpQpDdLhGdKdLhLqIhGdEdNdTdQlEsMsLlQvCsDlLlNvLsElLvKvAsTlKvDsLlRvEvAsIlVvHvCcEvQvVvHvDvYvVvSsRnDvLsLsKvDvIvLnEvSvEsEvEvHvInDvYvLsEvTvQlLnGvLvIcQvKvVpGnLvEvNvYsLsLvSvHrMnHdEdKdGdDdKp...
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLLSHMHEKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLLSHMHEDKGDKKVIQ...
4TOB_1_k12
0
-4.9
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s683
P62695
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3B3M_1_k12
1
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s882
P51553
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6L59_1_k12
1
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447053
Q9H7Z6
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1XLW_2_k12
0
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753
Q04771
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECL...
7KG1_2_k12
0
-3.6
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s63
P00489
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIP...
5MCB_1_k12
2
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753
P9WQB3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGNVCLVTLGLNLFSRGVD...
3HQ1_1_k12
0
-4
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445395
P25043
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
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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1N9N_1_k12
1
-8
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4369116
P29473
[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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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKD...
4CWV_3_k12
1
-7.2
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6503
Q8K2F0
[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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8IND_1_k12
0
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12388
Q22000
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6TK1_1_k12
0
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753
O18531
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1D7P_1_k12
0
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174
Q96DC9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PE3_3_k12
0
-3.1
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174
P31668
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MCM_1_k12
0
-2.1
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174
O43613
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7MRG_1_k12
0
-2.1
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s81
P29254
[C@@H1][Branch2][Ring2][=Branch1][CH2][OH0][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][Ring2][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH...
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
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MATKFPKFSQDLAQDPTTRRIWYGIATAHDFETHDGMTEENLYQKIFASHFGHIAIIFLWTSGTLFHVAWQGNFEQWIKDPLNIRPIAHAIWDPHFGEGAVNAFTQAGASNPVNIAYSGVYHWFYTIGMTTNQELYSGAVFLLVLASLFLFAGWLHLQPKFRPSLAWFKNAESRLNHHLAGLFGVSSLAWAGHLVHVAIPEARGQHVGWDNFLSTPPHPAGLMPFFTGNWGVYAADPDTAGHIFGTSEGAGTAILTFLGGFHPQTESLWLTDIAHHHLAIAVIFIIAGHMYRTNWGIGHSIKEILNAHKGPLTGAGHTNL...
5OY0_8_k12
0
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s1020
O95271
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C[C@H]1CN2C(CN1C(=O)c1cccc(C(F)(F)[C@H]3NNC(=O)c4ccccc43)c1)NN[C@H]2C(F)(F)F
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5EBT_1_k12
1
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753
P9WH11
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1PM7_1_k12
0
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQ...
4N56_1_k12
0
-2.8
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446996
A0A0H2VAQ6
[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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4Z3F_1_k12
0
-4.2
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11006
P31224
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC
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6ZOF_7_k12
0
-4.9
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753
P03372
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OCC(O)CO
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4PWY_1_k12
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753
P0A1F6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1W0V_1_k12
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s635
P52663
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NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
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6MKQ_1_k12
1
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8U7G_1_k12
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1GY3_2_k12
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311
P00490
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7T9Q_1_k12
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444205
P14340
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5OBH_1_k12
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679
P80601
[OH0][=S@][Branch1][C][CH3][CH3]
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7H7S_1_k12
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s4
P9WNX1
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4KM0_2_k12
1
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P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6SEW_1_k12
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444863
C0SPA0
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8P1S_5_k12
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753
U3KRF8
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4Z8S_2_k12
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753
P29475
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KGQ_2_k12
0
-3.5
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753
P19582
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPRAIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKALLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILNGTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLARLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWRAAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFADLLRFLSGAPGHLPAPRARP...
6A0U_6_k12
0
-3.9
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7H5B_1_k12
0
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4P49_1_k12
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s752
P02945
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7A7R_1_k12
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5JWQ_1_k12
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5PHE_1_k12
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445184
O60760
[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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5LFV_4_k12
0
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8200
Q9PPB4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4MLR_5_k12
0
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12389
P45122
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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5H35_1_k12
2
-5.3
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s199
P27918
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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7DSU_2_k12
1
-9
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444205
P45745
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5BPB_1_k12
0
-3.7
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