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
439352
P37231
[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
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SFRIAAIPGDGIGLEVLPEGIRVLEAAALKHGLALEFDTFEWASCDYYLQHGKMMPDDWAEQLKQYDAIYFGAVGWPDKVPDHISLWGSLLKFRREFDQYVNIRPVRLFPGVPCALANRKVGDIDFVVVRENTEGEYSSLGGIMFENTENEIVIQESIFTRRGVDRILKYAFDLAEKRERKHVTSATKSNGMAISMPYWDKRTEAMAAHYPHVSWDKQHIDILCARFVLQPERFDVVVASNLFGDILSDLGPACAGTIGIAPSANLNPERNFPSLFEPVHGSAPDIFGKNIANPIAMIWSGALMLEFLGQGDERYQRAHD...
3FLK_2_k12
0
-3.2
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25011737
P61277
[CH2][CH2][C@H1][CH2][CH2][C@@H1][Branch2][Ring1][=N][CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0][NH0][Ring2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH...
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
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TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLV
3CM7_1_k12
1
-7.4
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s934
A0R618
[OH0][Branch2][Ring2][S][CH2][C@H1][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][#C][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=Branch1][OH0][H][S@][Branch2][Ring1][=N][NH0][...
NC1=C2NCN([C@@H]3O[C@H](COS(O)(O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O)C2NCN1
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FIKDGQIKFPSSIVAHVERWAKVRGDKLAYRFLDFSTERDGVPRDLTWAQFSARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYAGRIAVPLFDPSEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPANQRPRVIAVDAVPDDVASTWVNPDEPDETTIAYLQYTSTRIPTGVQITHLNLATNVVQVIEALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTFMTPAAFVRRPERWIRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSPPLDLSNVKAVLNGSEPISAATVRRFNEAFG...
5ICR_2_k12
1
-11
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251690
Q9Y5Y6
[CH3][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#Branch2][CH1][=OH0]
Cc1cc(O)cc(O)c1C=O
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AELSCYSVKNCCPLKWFHFQSSCYLFSPDTMSWRASLKNCSSMGAHLVVINTQEEQEFLYYTKPRKKEFYIGLTDQVTEGQWQWVDGTPFTKSLSFWDAGEPNNLVTVEDCATIRDSSNPRQNWNDVPCFFNMFRVCEMPERK
5KTH_1_k12
0
-4
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5312798
P51449
[C@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H]
CCCCCCC[C@@H](O)CC(=O)O
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RRESLLVSVCKGLRVHVERVGQDPGRSTVMLVNGAMATTASFARTCKCLAEHFNVVLFDLPFAGQSRQHNPGLITKDDEVEILLALIERFEVNHLVSASWGGISTLLALSRNPRGIRSSVVMAFAPGLNQAMLDYVGRAQALIELDDKSAIGHLLNETVGKYLPQRLKASNHQHMASLATGEYEQARFHIDQVLALNDRGYLACLERIQSHVHFINGSWDEYTTAEDARQFRDYLPHCSFSRVEGTGHFLDLESKLAAVRVHRALLEHLL
8IK2_1_k12
2
-5.5
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1174
P44859
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch2]
O=c1cc[nH]c(=O)[nH]1
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AGAQDFVPHTADLAELAAAAGECRGCGLYRDATQAVFGAGGRSARIMMIGEQPGDKEDLAGLPFVGPAGRLLDRALEAADIDRDALYVTNAVKHFKFTRAAGGKRRIKKTPSRTEVVACRPWLIAEMTSVEPDVVVLLGATAAKALLGNDFRVTQHRGEVLHVDDVPGDPALVATVHPSSLLRGPKEERESAFAGLVDDLRVAADV
8IIN_1_k12
2
-6
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64960
P29563
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2EI4_4_k12
0
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753
P30968
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7EEE_2_k12
0
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s919
Q22000
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5HF0_1_k12
1
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14098
Q6N8N2
[CH0][Branch1][Ring1][CH1][=CH2][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N]
C=Cc1ccc(C(=O)O)cc1
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TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRSLLSAGLDATVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
6WZP_1_k12
2
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s733
P29274
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][Branch1][=N][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC)CO[P@@](=O)(O)OCCN
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1P84_4_k12
0
-4.3
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753
P14061
[CH2][Branch1][=Branch2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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ARTVVLITGCSSGIGLHLAVRLASDPSQSFKVYATLRDLKTQGRLWEAARALACPPGSLETLQLDVRDSKSVAAARERVTEGRVDVLVCNAGLGLLGPLEALGEDAVASVLDVNVVGTVRMLQAFLPDMKRRGSGRVLVTGSVGGLMGLPFNDVYCASKFALEGLCESLAVLLLPFGVHLSLIECGPVHTAFMEKVLGSPEEVLDRTDIHTFHRFYQYLAHSKQVFREAAQNPEEVAEVFLTALRAPKPTLRYFTTERFLPLLRMRLDDPSGSNYVTAMHREVFG
1I5R_1_k12
0
-3.8
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753
Q99XG5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdEdRdNdIpTvSvEvMvRvEvSvFvLvDvYqAqMlScVcIvVlAaRnAfLfPaDaVlRaDqGqLdKhPqVlHvRqRlIlLlYvGlLlNvEvQvGvMlTaPpDpKdSdYwKdKfSqAcRvIsVlGvDsVsMcGvKaYaHnPvHdGdDsSvSvInYvElAvMlVlRlMlAcQdDlFqSqYfRvYnPrLfVkDpGkQdGaNaFsGdSdMlDqGgDgGhArApApMsRrYpTiEtAiRgMtTdKnIlTsLcEqLqLaRpDcIvNvKlDqTlIfDdFwIdDaNgYpDvGnNpEdRiEgPtSsVgLtPlAnRlFfPsNnLcLqAq...
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6FQV_1_k12
0
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753
A2RI47
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCSKNFPGKTA...
4J9O_2_k12
0
-2.7
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174
Q02248
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIEMCLKLNL...
3W86_1_k12
0
-2.5
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s325
919166
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
NdSdNqIaCaEqVqCaNrKhWhGdRpLwFdCaCaDpTpCdPgRhSiFhHdEqHvClHaIvPvSgVqEdAdNdKdNvPrWhShCgIlFvCvRvIlKvTvIvQcEvRvCpPvEcSlQqSaGaHdQaEvSvEvVqLqMaRaQfMpLdPpElEnQlLsKlClEsFvLlLlLsKqVlYsCsDpSpKlSlCvFvFfAaSdEwPdYdYaNdRdEpGpSfQdGaPdQpKdPtMaWgLsNvKvVlKsTvScLsNvEvQvMvYdTgRgVnEnGvFsVvQvDrMvRlLvIsFlHvNrHlKcErFgYcRpEpDdKpFvTnRvLsGsIvQvVs...
NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PZD_1_k12
0
-4.4
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753
P30405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdLkQaLkTaQkSpPpSqSeLeSaAdSaVfGfDdRkIdTkIiTkCiRfAiSpQwGwVlTfSqAqLkAwWkYwRwQdKaPpGpSdPdPtQhLtLqIdYgDsAfSfSdLgEpSpGpVhPdSpRqFwSgGkSdGdSgGtTtEmFiTmLiTiIrSnTgLdRdPpEvDrFqAtTkYmYkCmQwQgLpHrFdYpPpHiTdFiGyGsGiTyRgVyDfVyRdRdTpVfAfAfPfSdVkFdIkFaPwPaSdDpEvQvLvKvSvGfTkAtSkViVkCiLkLgNpNfFgYpPdRpEdAkKdVkQwWkKaVwDvNrAhLtQdSdGdNqSkQd...
ALQLTQSPSSLSASVGDRITITCRASQGVTSALAWYRQKPGSPPQLLIYDASSLESGVPSRFSGSGSGTEFTLTISTLRPEDFATYYCQQLHFYPHTFGGGTRVDVRRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYECEVTHQGLSSPVTKSFNRGERITLKESGPPLVKPTQTLTLTCSFSGFSLSDFGVGVGWIRQPPGKALEWLAIIYSDDDKRYSPSLNTRLTITKDTSKNQVVLVMTRVSPVDTATYFCAHRRGPTARG...
3D0L_1_k12
0
-4.5
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s684
P07511
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6QAC_2_k12
1
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73010404
P0A988
[NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Ring1][O][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring1][#Branch2]
O=C(O)[C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1
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4OVF_4_k12
2
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s299
P83686
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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TPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF
3W2G_2_k12
1
-9.2
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11327430
O60885
[OH0][=CH0][CH0][=CH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][SH0][CH0][=CH0][Ring1][Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][Ring2][Ring1][Ring1][OH0][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring2][R...
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
SdMfNdPdPdPaPpEdTlSdNdPpNpKaPdKfRdQdTwNvQlLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPvFqQlQdPwVdDgAcVvKvLvNvLpPvDcYlYcKvIfIqKvTdPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYhWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYvIrYpNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEvLrPdTdEtEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
4O72_3_k12
1
-11.7
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447053
P14735
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
QdLaReYwSeVdVeEaEqSdEdPaGpTaLfViGfNqVpAcQvDvLvGvLhKdGaTcDqLlLvSvRfRpLkRdLkGdSdEpEvNrGpRpYqFwSdLaSdLsVgSrGsAtLiAtVtShQdKhIhDdRcEcSvLqCvGfAaSdTpSwCdLwLdPwViQwViVfTtEvHpPpLtEdLiTdRiVyEiVyEtIhLdDwLdNlDpNwSfPkSdFfApTdPqDeRaEeMaReIdSeElSqAdAdPfGfAdRkFdPwLdDgSgAiQfDtPrDtVyGdTqNsTiVwSdFdYkTdLkSdPdNdSdHfFwSdLkHdVwKdTaLdKpDvGrKd...
QLRYSVVEESEPGTLVGNVAQDLGLKGTDLLSRRLRLGSEENGRYFSLSLVSGALAVSQKIDRESLCGASTSCLLPVQVVTEHPLELTRVEVEILDLNDNSPSFATPDREMRISESAAPGARFPLDSAQDPDVGTNTVSFYTLSPNSHFSLHVKTLKDGKLFPELVLEQQLDRETQARHQLVLTAVDGGTPARSGTSLISVIVLDVNDNAPTFQSSVLRVGLPENTPPGTLLLRLNATDPDEGTNGQLDYSFGDHTSETVKNLFGLDPSSGAIHVLGPVDFEESNFYEIHARARDQGQPAMEGHCVIQVDVG
4ZPQ_1_k12
0
-3.1
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753
P48449
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdVkLdKwLdPfIlEvSlIeHdReDdKpDpQaPpRdTdYdFdDdEpElKvLlKqElLlSlElSlIcKlAqQpGnVdLpQdPaIfLeVwReKdDdGdDsGgYiRyIgIlAaGdEpRsRvWsRvAsScQvAvAnGvLdKgEtVtPiAhIdVyRdDdVdTdEpVvQvAsFnEvLvArLcVcEvNpLvQvRdAdDdLqNfPlIqEsEvAlEvGvYlKvRcLcVcDpEpFvKnLdTdQlEvQvVvScVrRnVnGsKhEdRsSvTsVnAvNlAsLvRlLlLvAvLaPdTpDvVlKvGvMcVsArDvGvSlLaSdMsGlHlAsRvAl...
GVLKLPIESIHRDKDQPRTYFDEEKLKELSESIKAQGVLQPILVRKDGDGYRIIAGERRWRASQAAGLKEVPAIVRDVTEVQAFELALVENLQRADLNPIEEAEGYKRLVDEFKLTQEQVSVRVGKERSTVANALRLLALPTDVKGMVADGSLSMGHARALLGVPRLPELQNLAKQVADKKLSVRDTERLVQQS
7BNK_2_k12
0
-2.5
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439162
P07379
[CH2][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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DVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETL...
1UOD_1_k12
0
-4.1
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91970425
P02945
[CH1][=CH1][CH0][Branch2][Ring1][=Branch1][OH0][CH2][CH0][=CH1][CH0][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][=CH1][CH1][=CH1][Ring1][#C][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][Ring2][Ring1][O][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][CH2][CH2][OH0][CH2][CH2][Ri...
CCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1
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AFFRNMYDKYRDAFLSHLNEYSLEEEIKEHISKYYKLLFDYNCLGGKNNRGILVILIYEYVKNSSEWEKAACLAWCIEILQAAFLVADDIMDKGEMRRNKYCWYLLKDVETKNAVNDVLLLYNSIYKLIEIYLRNESCYVDVIATFRDATLKTIIGQHLDTNIFSDKYSIDVNNINPVIDINMINFGVYKNIVIHKTAYYSFFLPIVCGMLLAGIDNLIYKKIEDISMLMGEYFQIHDDYLDIFGDSTKTGKVSDIQNNKLTWPLIKTFELCSEPDKIKIVKNYGKNNLACVKVIDSLYEQYKIRKHYESYEKAQKAKIL...
5HN7_1_k12
1
-10.1
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8117
Q7JJ13
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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HHAENLYFQGHMHKVKLAAITCELPARSYENDDPVFAAVPDLSESWWQFWGVNRRGYFDPRNGENEFSLVVRAAERLLRSSDTAPDSVDMLICSASSPIMTDAGDVLPDLRGRLYPRMANVLSKQLGLSRALPLDSQMEAASFLLNLRLAASMIRQGKAEKVLVVCSEYISNLLDFTSRTSTLFADGCAVALLTRGDDDSCDLLASAEHSDATFYEVATGRWRLPENPTGEAKPRLYFSLFSKMASFVPTNVPIAMRRALEKAGLGSDDIDYFVFHQPAPFLVKAWAEGIGARPEQYQLTMGDTGVMISVSIPYTLMTGL...
6ESZ_2_k12
0
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176
Q498M4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NKPCIISVAITGSLPRKKDNPAVPITVSEQVESTQAAFEAGATLVHLHVRNDDETPTSNPDRFALVLEGIRKHAPGMITQVSTGGRSGAGNERGAMLSLRPDMASLATGSVNFPTRVYDNPPELVDWLAAEMKTYGIKPEVEAFDLSMIFQAAAMQAAGAIVGPLHIQFVMGIKNAMPVDREVLEFYVQTLKRLSPDATWTGAGIGRHQLTMARWSLELGGHCRTGLEDNVRLDKNTLAPSNAALVRQVAELCEEYGRPVATAAQAREIMSLGNKPCIISVAITGSLPRKKDNPAVPITVSEQVESTQAAFEAGATLVHL...
3NO5_2_k12
0
-2.1
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444205
Q02127
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2IIT_3_k12
0
-3.7
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5288834
P29563
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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6MQ0_1_k12
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6503
Q5R774
[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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6JI6_2_k12
0
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3776
P27907
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3RUN_1_k12
0
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P12011
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753
P0CE82
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OCC(O)CO
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EVKLEESGGGLVKLGGSLKLSCAASGFTFSSYYMSWVRQTPEKRLELVAAINSNGGSTYYPDTVKGRFTISRDNAKNTLYLQMSSLKSEDTALYYCARGDYYGSSLYYYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
5MHE_1_k12
0
-3.5
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444205
Q7NDN8
[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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8CGP_1_k12
0
-4.2
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176
Q9Y365
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RG9_1_k12
0
-3.1
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3776
P56220
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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4C70_2_k12
0
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s603
285445
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3CZR_2_k12
1
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6RG2_3_k12
0
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445318
P79800
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4JC6_1_k12
0
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132473039
P02699
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6FKC_6_k12
1
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s633
P00374
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5C37_1_k12
1
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8200
Q16611
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6UXR_3_k12
0
-2.2
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s531
P05164
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7AKO_2_k12
1
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176
P44741
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4MB0_1_k12
0
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753
P29476
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6WQ9_1_k12
0
-4
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753
Q96I99
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MSS_1_k12
0
-2.9
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753
Q9T0N8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KJM_2_k12
0
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867
P14639
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4LUF_5_k12
0
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867
Q8DIF8
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6TP2_2_k12
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5280443
Q8DIF8
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O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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7D3A_2_k12
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444205
Q8DR60
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WF1_1_k12
2
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8117
Q9YAQ8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9JHV_1_k12
0
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64689
P29563
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1UA7_5_k12
2
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753
P05102
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2UZ4_1_k12
0
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s1080
P00327
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H]2CC(C(=O)O)C[C@H]2C=O)=C1O
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7TED_1_k12
1
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s879
Q3YUA6
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NC1=CCN([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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8AT1_3_k12
2
-6.4
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s1097
Q93YN9
[OH0][=CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
O=C(NC1=c2ccccc2=CNC1)[C@@H]1CCNc2ccc(Cl)cc21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGQ_2_k12
1
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753
P28482
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OCC(O)CO
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4FV1_3_k12
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446996
P27756
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6PHX_3_k12
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s262
P42212
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8ILK_1_k12
2
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77461035
Q14145
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6V6Z_2_k12
1
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985
O81395
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CCCCCCCCCCCCCCCC(=O)O
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5OCE_1_k12
2
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90655273
Q6P9V9
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OS(O)(O)CCN1CCOCC1
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REIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEATGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRQYRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMK...
7VMJ_3_k12
0
-4.6
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s576
P47811
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Ring2][Ring1][=N][OH0][CH2][CH3]
CCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
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MAWLILIIAGIFEVVWAIALKYSNGFTRLIPSMITLIGMLISFYLLSQATKTLPIGTAYAIWTGIGALGAVICGIIFFKEPLTALRIVFMILLLTGIIGLKATS
6WK8_1_k12
0
-3.8
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90655273
P55245
[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
GdSdGaEdAdPdNqQpAqLdLaRdIeLdKeEpTvEqFkKdKfIdKaVfLpGdSpGvTtVkYgKwGtLwWgIhPdEpGpEpKlVfKtIaPtVkAiIkKnEwSpPpKvAvNvKvElIvLvDvEqAsYvVvMqAsSrVdDdNdPqHaVaCwRhLwLpGhIwCyLpTdSvTiViQiLtIiTtQfLdMqPpFqGaCfLqLlDvYvVlRlEvHqKvDvNqIdGfSlQlYlLlLlNlWvClVlQsInAlKvGqMlNvYrLcEvDvRqRqLkVfHqRqDaLdAaAsRnNqVwLgVhKnTdPsQnHgViKhIgThDdFsGsLpAmKdLh...
GSGEAPNQALLRILKETEFKKIKVLGSGTVYKGLWIPEGEKVKIPVAIKESPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLMDDVVDADEYLIPQ
7SI1_1_k12
0
-3.8
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s982
P11797
[C@@H1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][=C][CH0][Branc...
NC(=[NH2+])NCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCVGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGEGCAQKNKPGFYTKVCNYVSWIKQTIASN
3V12_1_k12
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s1085
P07900
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COc1cc(C2=CNC(N)=C(N3CCC(C(=O)O)CC3)N2)cc(OC)c1OC
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2XKF_1_k12
1
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176
Q07820
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RGA_5_k12
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8EUH_1_k12
0
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2733
O58403
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1M8D_2_k12
2
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s534
P34913
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Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1
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8QMZ_2_k12
1
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679
P12497
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3KFP_3_k12
0
-2
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s698
P0A017
[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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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK
2W9G_2_k12
1
-11.6
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753
O86365
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5SWI_1_k12
0
-3.5
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[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H93_1_k12
0
-1.7
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
SdTkGaSkAwTkTwTwPqIlDdSqLlDsDqAfYtIwTtPwVkQfIwGaTvPvAtQdTtLfNtLaDtFeDkTlGfSaSwDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTrIhYhTyPqSvKpSgTpTfAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSwSiGaDgVwYiTfDtTwVmSdVgGrGrLqTiVfTgGrQaAiVyEgSyAtKhKyVtSdSpSvFnTnEvDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPdTdQrQgKgTgFpFlDvNrArKqAvSvLaDlSaPsVkFwTkAdDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RCP_4_k12
0
-4.1
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753
P03377
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdNvLvLvRvAvIvEvAvQvQvHvLvLvQvLvTvVvWvGvIvKvQvLvQvAvRvIvLvAvVvEvRvYvLvKvDvQd
NNLLRAIEAQQHLLQLTVWGIKQLQARILAVERYLKDQ
3VGX_3_k12
0
-2
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174
P95800
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
RdAkSdYfSdDlEvDvLqVqAvMlLlDlRqNaFqTkCwTwVkSwFdIaDdGpGnIdPiYdAiIdPmMfMtLwAfSdEdGrKqTkItYkLgHkGdSfMpKvSdRpIvYvGvIvLlKvTvGqQdLkImAkIiSkLdLkEaIwNwGwIwVwLfAdKpEdIpKvNqNtSdItNwYiVkSmAkLiIfFiGwRgPkYdEwIdDdDdTvEvKvKvIqEvVrFvRvLrLsTvEcKsLvVfKnGpRvWvDvNvSdIdKgPdSdYpEvDrLsNvGgVmFtVmFiAmVtKhPgEpTgFmSmMmKdAgRdTdGdPhPtHdDdTdSdTpDdDp...
RASYSDEDLVAMLDRNFTCTVSFIDGGIPYAIPMMLASEGKTIYLHGSMKSRIYGILKTGQLIAISLLEINGIVLAKEIKNNSINYVSALIFGRPYEIDDTEKKIEVFRLLTEKLVKGRWDNSIKPSYEDLNGVFVFAVKPETFSMKARTGPPHDTSTDDIWSGVLPIQHTISEAGENAPEYVKSLYGKRIFI
2FUR_1_k12
0
-1.9
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753
P29094
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GI8_1_k12
0
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444205
P32357
[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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2BF1_2_k12
0
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s651
P35163
[C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH2][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=Branch2][CH2][OH0][S@@][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][#Branch2]
NC1=CCN([C@H]2O[C@H](CO[S@@](=O)O)[C@@H](O)[C@H]2O)C(=O)N1
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7KL3_3_k12
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4R6W_1_k12
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9543464
O67648
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174
P05164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PRR_1_k12
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101600275
Q8DIF8
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5WS5_7_k12
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s561
P20292
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6VGC_1_k12
1
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s612
P0DOX7
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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6SSD_1_k12
2
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446996
P05088
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3WCS_1_k12
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525031
Q9JLV6
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7O8I_2_k12
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439680
P9WNP5
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2DUR_1_k12
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s498
P0DB89
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CNCCNS(=O)(=O)C1=C2C=CNC=C2CC=C1
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1YDS_1_k12
1
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s29
Q9UIF8
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5KMQ_1_k12
1
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