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
90655273
P19793
[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
AdSkGkMkIwVkTfDfAlGdAdDqQtPaItVdFdViNdRpAvFvScTvIvTaGvYdAdPpNvErVgLgGrRhNrApRcFlLqQdGdPdQpTwDdAvAvTvVvAvRvLvRvEvAcIsAvAvAqRhPkIdQwEdRfItLwNgYaRhKpDvGgQhPiFfWtNwQrLkSiIkSgPfVdRaDdEpTvGrNdVgVgAiFmVmGmViDtTdDgVpThAvHrHd
ASGMIVTDAGADQPIVFVNRAFSTITGYAPNEVLGRNARFLQGPQTDAATVARLREAIAAARPIQERILNYRKDGQPFWNQLSISPVRDETGNVVAFVGVDTDVTAHH
6YWH_2_k12
0
-3.7
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8182
Q1PUC9
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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DYDEDATPCVFTDVLNQSKPVTLFLYGVVFLFGSIGNFLVIFTITWRRRIQCSGDVYFINLAAADLLFVCTLPLWMQYLLDSVPCTLLTACFYVAMFASLCFITEIALDRYYAIVYMRYRPVKQACLFSIFWWIFAVIIAIPHFMVVTKKDNQCMTDYDYLEVSYPIILNVELMLGAFVIPLSVISYCYYRISRIVAVSQSRHKGRIVRVLIAVVLVFIIFWLPYHLTLFVDTLKLLKWISSSCEFERSLKRALILTESLAFCHCCLNPLLYVFVGTKFRQELHCLLAEFR
4XT1_1_k12
0
-3.3
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2734707
P02768
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH2][CH2][CH2][Ring1][=Branch2]
O=C(O)[C@H]1CCCO1
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3E2R_2_k12
0
-4.8
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753
P17692
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKKIAVLTSGGDSPGMNAAVRAVVRTAIYNEIEVYGVYHGYQGLLNDDIHKLELGSVGDTIQRGGTFLYSARCPEFKEQEVRKVAIENLRKRGIEGLVVIGGDGSYRGAQRISEECKEIQTIGIPGTIDNDINGTDFTIGFDTALNTIIGLVDKIRDTASSHARTFIIEAMGRDCGDLALWAGLSVGAETIVVPEVKTDIKEIADKIEQGIKRGKKHSIVLVAEGCMTAQDCQKELSQYINVDNRVSVLGHVQRGGSPTGADRVLASRLGGYAVDLLMQGETAKGVGIKNNKIVATSFDEIFDGKDHKFDYSLYELANKL...
5XZA_3_k12
0
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s998
P28845
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4C7J_1_k12
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Q5R5H1
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6FBO_4_k12
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284
P37518
[CH1][=Branch1][C][=OH0][OH0][H]
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2DBY_1_k12
0
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8189
Q8IL11
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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3KQZ_2_k12
0
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702
O85465
[OH0][Branch1][C][H][CH2][CH3]
CCO
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7A3H_1_k12
0
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78225628
P08235
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OS(O)(O)CCNC1CCCCC1
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5L7E_4_k12
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Q9KQH7
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5AD5_2_k12
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s223
Q9XWZ2
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4Y9L_1_k12
1
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3NHH_1_k12
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478951
P68106
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5HKG_1_k12
1
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174
P0A387
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EJ8_2_k12
0
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679
O75164
[OH0][=S@@][Branch1][C][CH3][CH3]
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6H4T_1_k12
0
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753
P75682
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PTN_2_k12
0
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s704
P12821
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Cc1cc2c(cc1N1Cc3cn(Cc4ccccc4)c(=O)cc3NC1=O)O[C@@H](C1NC=CC=C1F)CC2
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5URJ_1_k12
1
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176
P0DTC1
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1ORH_2_k12
0
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174
Q57IS0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7C0O_4_k12
0
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174
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5IA4_1_k12
0
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4P0H_1_k12
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95056
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6L1P_1_k12
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447315
P22392
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753
Q8KP10
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C7T_3_k12
0
-2.8
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1567
P60052
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4R30_1_k12
0
-2.7
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444205
P01920
[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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4Z7V_1_k12
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6503
Q8JUX6
[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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7H81_3_k12
0
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6420200
P18031
[C@H1][Branch1][Ring1][OH0][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][Ring1][P]
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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3R51_1_k12
2
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679
P58154
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8A1L_1_k12
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8117
P42556
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KQT_2_k12
0
-2.4
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s664
P07386
[CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][NH0...
NC1=C2C(c3ccccc3)=C(c3ccc(Br)cc3)NC2NC(N)N1
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4CMJ_1_k12
1
-8.9
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753
P15291
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C4S_2_k12
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P22629
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8C1D_1_k12
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445395
Q57431
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7RZL_3_k12
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679
Q8GW72
[OH0][=S@][Branch1][C][CH3][CH3]
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7PMT_2_k12
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s407
P15090
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CC1NOC(NC(=O)CC2CCCC2)N1
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7FSU_4_k12
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5288834
Q59140
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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174
P00415
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7W3E_1_k12
0
-2.4
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176
P00749
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4FUF_1_k12
0
-2.2
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753
P0A2K1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IAT_2_k12
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439246
T2KMF4
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][#Branch2][OH0][C@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH0][Ring1][=C][=OH0]
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
AdCfPqLeMkVeKaVeLaDeApVvRvGgSaPgAqIfNfVkAkVkHwVkFwRfKqAdApDvDgTdWtEhPtFqAfSiGdKtTaShErSrGrEmLdHtGdLgTdTdEqEvEvFpVdEwGgIkYmKkVmEwIiDqTvKqSvYsWqKvAvLvGvIaSgPaFdHdErHtAdEmVdViFdTtAaNqDpSpGhPgRwRhYwTyIwAyAwLyLdSdPrYhSdYmSdTiTdAiVdViTgNdPdCdPqLeMkVeKfVeLaDeAvVvRvGgSaPgAqIwNfVkAkVkHwVkFwRfKqAdApDvDrTdWtEdPtFqAfSiGdKtTaShErSr...
ACPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
4DEU_1_k12
2
-5.8
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdIkKaMkTaQkSpPdSqSeMdYeAdSaLfGfEaRkVdTkIiTkCiKfAiSpQwDwIlNfSlYqLkSwWkFwQfQdKaPpGpKgPdPtKhTtLaIaYgRsAqNfRhLgVdPpGpVhPdSpRlFwSgGkSdGdSgGiQgDmYiSmLiTmIrSnStLdEdYqEqDrMfGgIwYmWkCmLwQgYdDsEdFpPpRiTdWiGyGpGiTyKgLyEaIyKdRdTdVfAdAfPwSdVkFdIkFdPwPfSdDpEvQvLlKvSvGwTkAtSkViVkCmLkLtNhNfFgYpPdRpEdAkKdVkQwWkKdVfDqNrAdLtQdSdGpNqSkQd...
DIKMTQSPSSMYASLGERVTITCKASQDINSYLSWFQQKPGKPPKTLIYRANRLVPGVPSRFSGSGSGQDYSLTISSLEYEDMGIYWCLQYDEFPRTWGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
6XUK_1_k12
0
-2.6
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753
Q6T1W7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdGfGaTaIeLeVeVeTfGeTlGwTaGpVqGqKsTlVvVvClAlAlLlAlSlAlAlRvQvAlGvIfDaVeAaVeCeKePaVaQeTeGqTvAlRvGvDdDdDsLqAvElVsGcRqLqArGvVhTpQrLyAyGyLhAhRyYfPhQhPpMdAqPrAcAvArAcEvHvAvGvMhAfLaPdAaRpDvQvIvVlRvLsIqAvDvLpDgRhPhGrRyLyTyLyVyEyGyAhGtGhLfLqVgEqLrAhEpPpGsVdTgLvRlDnVsAcVvDvVvAvAhAaAyLeVyVeVfTeAlDdLpGpTgLvNvHsTvKvLvTrLvEvAvLnAvAv...
HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIV...
7JT6_1_k12
0
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753
P79800
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5GQD_1_k12
0
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3777159
Q06486
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[NH3+]C(CO)(CO)CO
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5QDO_2_k12
0
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5232593
P9WFX5
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4OWQ_3_k12
0
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176
P29717
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5ERS_2_k12
0
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4632241
P00811
[CH2][Branch1][=C][CH0][=Branch1][#Branch2][=CH1][CH2][CH2][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
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1N4P_2_k12
2
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8019
P0C0Y9
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDqMfLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAqGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRwPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7B2J_3_k12
0
-2.5
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177
P04191
[CH1][=Branch1][C][=OH0][CH3]
CC=O
MdElAqAlHqSqKdSaTqEvEvClLlAvYvFlGvVaSdEqTqTaGwLaTePvDvQsVlKvRvHqLcEvKvYaGnHfNfEaLaPdAdEdEdGpKcSdLpWvEnLlVlIvEvQlFcEpDaLlLlVlRvIlLlLvLvAlAlCvIlSqFcVvLlAlWpFpEdEdGdEpEpTvIvTdArFnVlElPsFcVvIsLvLvIlLsIvAvNsAsIvVvGsVsWvQvEvRvNvAaEdNfAlIlEvAvLlKrEvYlEaPdEqMwGfKwVfYgRhAnDvRdKnSdViQdRiIdKgAlRrDsIdVgPfGgDtIkVgEkVaAfVaGpDdKrVaPs...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
3AR4_3_k12
0
-2.3
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s704
P05803
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
FdSdTpIvDvLvLvNvEvLvKvRqRvYvAqCqLvSpKfPaDqGaRaYeIeFeLdGeAfPaGlSlGcKlGlTvQlSqLvNlLcKcKrSrHnClYaCaHeLaSeTlGlDlLvLlRvEvAcAlEvKdKpTdEpLsGnLvKvIsKvNvIcIvNlElGlKhLdVdDdDlQvMvVsLlSvLvVvDlEvKvLcKvTdPpQsCdKpKsGhFhIyLyDyGhYpPpRqNaVpKvQrAvEvDsLvNvKvLsLcQvKvNvQvThKdLhDqGaVyFeYyFrNdVdPdDpEvVsLsVlNqRsIlSvGqRwLwIaHdKsPvSvGrRdIiYaHgKv...
FSTIDLLNELKRRYACLSKPDGRYIFLGAPGSGKGTQSLNLKKSHCYCHLSTGDLLREAAEKKTELGLKIKNIINEGKLVDDQMVLSLVDEKLKTPQCKKGFILDGYPRNVKQAEDLNKLLQKNQTKLDGVFYFNVPDEVLVNRISGRLIHKPSGRIYHKIFNPPKVPFRDDVTNEPLIQREDDNEDVLKKRLTVFKSETSPLISYYKNKNLLINLDATQPANDLEKKISQHIDG
3TLX_3_k12
1
-9
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14656370
Q03181
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5U3T_4_k12
2
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83845
P0DOX8
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3F8F_1_k12
1
-9.9
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679
P23819
[OH0][=S@][Branch1][C][CH3][CH3]
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7B3G_3_k12
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1T6Y_3_k12
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s723
O16098
[OH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][CH1][OH0][CH2][C@H1][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1]
CC1=CC(CCCCCCCOc2ccc(C3N[C@@H](C)CO3)cc2)ON1
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2RS1_1_k12
1
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8761
P0A2K1
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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4HN4_1_k12
0
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s181
K4L7X3
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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3UY4_2_k12
1
-9.2
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446875
P62695
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
EdSaAeCdTeLpQpSpEaTdHfPaPkLaTkWaQwKeCwSeSpGvGfTaCiTeQiQdTiGwSgVkVaIfDaAqNlWqRfWfTkHaAfTrNvSdSsThNgCqYaDdGqNaTaWgSdScTvLcCpPvDdNfEaTsCvAlKvNgCiChLtDyGhAdApYcAcSqTqYfGvVwThTaSdGyNfSkLiSkIgDfFaVwThQdSdAvQhKiNdVgGkAtRkLmYfLiMpAnSdDlTqTwYgQdEwFaTqLqLeGlNkEkFkSkFwDkVkDqVqSlQlLfPdCaGqLkNwGwAfLkYkFwVwSqMwDhAgDfGlGqVcSvKpYaPvTs...
ESACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIDFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSQMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGS...
4D5O_1_k12
0
-4.5
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753
O15393
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdVaGlGwEfSfAdLdPfGlApWqPqWqQwVkSfLkHdVfQpNlVdHtVaCeGiGwSgIaIaTfPlEfWkItVkTfAwAlHvCsVcEdKpPpLnNvNdPqWqHrWiTwAiFaAgGlIdLfRfQsSvFpMcFdYdGpArGtYfQgVwEdKhVkIaSqHdPpNpYqDdSpKvTlKrNfNsDgImAiLmMtKtLtQpKgPgLdTdFdNdDsLrVhKdPgVaChLaPdNdPpGpMpMpLaQdPqEfQhLkCkWkIaSkGfWqGfAaTnEfEwKvGhKdTgShEgVgLiNtAmAdKiVkLtLwIhEhTvQvRvCcNcSpRpYqVa...
IVGGESALPGAWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNPWHWTAFAGILRQSFMFYGAGYQVEKVISHPNYDSKTKNNDIALMKLQKPLTFNDLVKPVCLPNPGMMLQPEQLCWISGWGATEEKGKTSEVLNAAKVLLIETQRCNSRYVYDNLITPAMICAGFLQGNVDSCQGDSGGPLVTSKNNIWWLIGDTSWGSGCAKAYRPGVYGNVMVFTDWIYRQMRADGEFVIVGGESALPGAWPWQVSLHVQNVHVCGGSIITPEWIVTAAHCVEKPLNNPWHWTAFAGILRQSFMFYGAGYQVEKVISHP...
7Y0E_3_k12
0
-4.5
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s600
P0DTC1
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)C(O)NC(O)N1
LdKdAdPdVeVeVeLeGaAqGeLlAlSvVlSlFqVlAlElLlRvQvAlGpYdQdGgLaIyTeVyVeGhDqEaAqEdRqPyYfDhRqPqPcLlSlKpDvFcMlAvHpGpDdArEvKvItRhLdDdCnKvRsArPpErVyEhWyLhLyGnVkThAfQdSaFaDaPlQvAqHqTwVtAaLiSpDvGgRdTiLdPhYgGpTfLyVeLyAaThGaAwAaPfRdAdLdPvTqLaQvGvApTpMaPaVeHaTeLgRdTdLpEvDrAsRvRvIvQsAvGpLlRdPaQaSfReLeLeIeVeGeGqGeVqIsGsLlEsLnAlAlTsAsRl...
LKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVCRGPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGA...
4H4V_2_k12
1
-13.5
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753
P06346
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdPdAdLdLwQdYwHdYkDdCdGdDdFfGwMiQkLiLkAiYaPdTpRpGqRkTdVkHwFkKwVwLqDaEpFvGgTdRtFhEtVfAdNdCdSvIqCqMqHwWhLwNdTaGdEpDvGrGiLiImFiSiAgGtYlEnGgCpHpVfLdVqKdDpGnRwYtVkLtRkVmQkLiEfEtMgLdLpSvGgVdVgApAdSiYdEiVdQiMdTiCpPpRdPdLdLwQdYkHdYkDdCdGdDdFfGwMiQkLiLkAtYdPaTdRpGqRkTdVkHaFkKfVwLqDaEpFvGgTdRtFhEhVdAdNpCpSdIpCqMaHwWdLwNdTaGdEpDv...
QPALLQYHYDCGDFGMQLLAYPTRGRTVHFKVLDEFGTRFEVANCSICMHWLNTGEDGGLIFSAGYEGCHVLVKDGRYVLRVQLEEMLLSGVVAASYEVQMTCPRPLLQYHYDCGDFGMQLLAYPTRGRTVHFKVLDEFGTRFEVANCSICMHWLNTGEDGGLIFSAGYEGCHVLVKDGRYVLRVQLEEMLLSGVVAASYEVQMTCPRPAGYEILR
6GF6_1_k12
0
-3.7
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753
P13751
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdKpFfPdRwVwKaNqWvEvLvGrSdIiTaYgDfTpLlCqAvQqSfQdQfDdGaPqCdTdPpRvRdCdLpGlSpLdVpLcPdRvKrLlQfTdRePdSdPpGfPqPpPdAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqSrGpShQpAvHsEvEvRvLsQvEvVqEsAvEvVcAvSpTfGvTgYdHdLdRdEpSvEsLvVlFvGqAvKlQvAqWlRqNqAdPqRlCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAlQvEvMvFvTvYvIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
4NSE_2_k12
0
-3.6
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445887
Q4U3Q4
[CH0][=Branch1][Ring2][=CH1][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
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2FVJ_2_k12
0
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753
P25440
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5DFC_1_k12
0
-2.8
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5232593
Q75W17
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4OWS_2_k12
0
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174
Q8DIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4FE9_1_k12
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1103
P48026
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3BJ8_2_k12
0
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16122526
P0A2K1
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O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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6DUC_5_k12
1
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2879
Q03181
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Cc1ccc(O)cc1
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1JHU_1_k12
0
-4.6
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439353
Q16651
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFDGCYCDSLENLADGYKHMSLALNRTGRSIVYSCSWPAYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAV...
3LXA_4_k12
0
-4.1
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753
P28720
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPaRlFwSdFwSdIwAdAfRfEfGqKqAfRtTwGtTwIiEdMaKpRqGgViIaRtTwPlAaFeMaPeVaGcTdAdApTpVqKnAqLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHvLvMcLvRpPpGrAlEqRvIcAlKvLvGpGaLqHcSnFvMrGvWhDrRgPaIyLaTyDeSlGnGqYvQcVqMvSvLqSfSdLdTwKdQqSdElEqGfViTwFtKaShHnLpDhGgSdRiHdMtLgSgPqElRvSsIlEvIsQcHvLsLnGpSgDaIeVyMeAgFdDfEhSaTdPaYpPpAhTdPqSvRsAqAlSv...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDESTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDSVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKESRAY...
3UVI_1_k12
0
-3
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s696
Q04771
[CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Rin...
COc1cc(C2=C(C)C(c3ccc(C4CCN(C)CC4)cc3)=CNC2)cc(OC)c1OC
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QRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7O_2_k12
2
-5.7
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753
Q9HW09
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHdMaTaWeHeIeLfGaAcGfSwLvGsSvLvWvAqAqRlLlGvRvAlGpLhPhVyReLyIaLdRaDdRvQvRlLvRvRvYcQvQvAvGqGaLaSwLeVaEeDpGnQdAtSdLgYdPnIhAhAyEyThPlDpGdGdQaPaIaQqReLyLeLyAaChKeAlYvDcAlEqEvArAlSvSsVnAlHvRrLhAdGlNnAhEeLyLeLyLnQyNaGfLdGdSsQqQvAsVnAcAvRvLnPvRsSyRhCyLkFyAkSdSkTdEfGdAwFhRdDpGdDpFsRyViVyFrApGgRdGiHeTmWeLiGaDgPqRvDdTgNdAdPdApWc...
SHMTWHILGAGSLGSLWAARLGRAGLPVRLILRDRQRLRRYQQAGGLSLVEDGQASLYPIAAETPDGGQPIQRLLLACKAYDAEEAASSVAHRLAGNAELLLLQNGLGSQQAVAARLPRSRCLFASSTEGAFRDGDFRVVFAGRGHTWLGDPRDTNAPAWLTQLSQAGIPHSWSDDILERLWRKLALNCAINPLTVLHDCRNGGLRQHPEEIAALCDELGQLLHASGYDAAARSLLEDVRAVIDATAANYSSMHQDVTRGRRTEIGYLLGYACQHGQRLGLPLPRLGTLLARLQAHLRQRGLPDR
6K1R_2_k12
0
-3
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s132
P03472
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7C3K_1_k12
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444205
Q9WFX3
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5VMG_3_k12
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12473
Q7WYA8
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O=C(O)c1ccc[nH]1
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4Q60_1_k12
2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLaNpPpNdYsEvDvLsLvIvRpKdSdNqHvNsFmLwViQgAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GMV_1_k12
0
-1.8
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137348177
K5BDL0
[CH2][C@@H1][Branch1][O][C@H1][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH1][=OH0][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Ring1][S][SH0][CH2][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][H]
CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@@H](C(=O)O)N1
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VPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIVEVV...
4QTF_2_k12
2
-5.5
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s689
Q92PX0
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CN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc21)C1NC2=CC=C(Cl)NC2N1
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5V49_1_k12
1
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753
Q9I6R6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1H5Y_1_k12
0
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447053
P0DTC2
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7BEO_2_k12
0
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753
B7GLK2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTLVPYVVEDTGRGERAMDIYSRLLKDRIVMIGQEITEPLANTVIAQLLFLMSEDPTKDIQIFINSPGGYITAGLAIYDTIRFLGCDVNTYCIGQAASMGALLLSAGTKGKRYALPHSRMMIHQPSGGIIGTSADIQLQAAEILTLKKHLSNILAECTGQSVEKIIEDSERDFFMGAEEAIAYGLIDKVISSAKETKDKSIASMTLVPYVVEDTGRGERAMDIYSRLLKDRIVMIGQEITEPLANTVIAQLLFLMSEDPTKDIQIFINSPGGYITAGLAIYDTIRFLGCDVNTYCIGQAASMGALLLSAGTKGKRYALPH...
8DLA_2_k12
0
-3
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679
P19793
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7G82_2_k12
0
-2.3
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s200
O34453
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][CH0][Branch1][P][CH2][NH0][Branch1][C][H][CH2][C@H1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch1][=CH1][CH1][=CH1][Ring2][Ring1][O]
[NH2+]=C(Nc1cccc(CNC[C@@H]2CCCN2)c1)c1cccs1
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4UGN_3_k12
1
-8.4
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444205
P08246
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5A09_1_k12
0
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444205
P28482
[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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6H3S_1_k12
0
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753
Q9NYK1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7MNE_2_k12
0
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8117
P02594
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OCCOCCO
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5OCG_1_k12
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s239
O66496
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5GMD_3_k12
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