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
444205
P53634
[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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DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKVHLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEARIRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGKYAQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVGGFYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYHHTKFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGE...
4OEM_3_k12
0
-4.7
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35411
P0A433
[CH3][C@][Branch1][Ring1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2]
CCC1(C)CCCCC1
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DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLRAAARASLATGVPVTTHTLASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPFLREKGVSNETLAGITVTNP...
6G3M_2_k12
0
-3.3
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753
Q43133
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTRGHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDREVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAACKLRFDRIFFRAEEGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVVL
5J42_1_k12
0
-2.4
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767
P00436
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
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3LXV_3_k12
0
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s550
Q07889
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1K4Q_1_k12
1
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s122
P34896
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C[C@@H](c1cccc(Nc2ccccc2)c1)C(c1ccc(O)cc1)c1ccc(O)cc1
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5DL4_1_k12
1
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753
P08799
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7OWU_1_k12
0
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17472
P11609
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4KR5_5_k12
0
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439709
P29274
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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174
P19549
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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444205
P29736
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1W9D_1_k12
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753
P0A2U4
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OCC(O)CO
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3FJ2_1_k12
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2776347
P00760
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NCc1csc2ccccc12
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4ABB_2_k12
2
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985
Q921E6
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5UTO_1_k12
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64689
P0DP35
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8J25_1_k12
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444205
P24092
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1Z1N_2_k12
0
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6572510
P08246
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O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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6DSR_1_k12
1
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s602
P00489
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CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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1B4D_2_k12
2
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284
P43405
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7PVA_2_k12
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753
C1CPV5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6L2I_1_k12
0
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s686
P0C024
[NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH1][NH0][Branch1][C][H][OH0][CH1][=CH1][Ring1][=Branch1]
Cc1cccc(CC(=O)NC2C=CON2)c1
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5QH7_2_k12
2
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91706
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5GM2_1_k12
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s140
P21836
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2UYH_1_k12
1
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s1014
P42556
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7UG5_1_k12
1
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57369760
Q3Z3H6
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C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)C=C(O)[C@H](C)C[C@H](C)CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
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4FGY_1_k12
1
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79015
P9WHN9
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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3GTH_1_k12
0
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6572510
Q60675
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129931771
P15291
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COc1ccc2c(c1)NC(N)S2
GdEdTqTdDfGdVkYdRfVaMwTdRpRpLdLpGdSiTwQgVqGaVmGwVtMrQdEpGsVkFiHkTfMfWcHvVsTqKvGqAdAkLdRdSdGpEpGdRiLwDhPwYdWdGdDdVnKvQlDrLmVtSmYtCpGdPdWaKdLaDdAdAaWdDpGlLdSdEkVkQwLfLqAfVdPaPiGpEdRdAgKdNtIdQiTdLrPwGdIwFdKqTdKpDvGgDiIfGtAkVdAqLdDdYgPdAqGsTsSgGhStPfIiLgDdKpCvGrRgVgInGaLtYwGhNdGfVdVqIdKpNvGrSgYdViStAtIrTrQdGdKdRdEd
GETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKRE
7H1H_1_k12
2
-5.3
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79025
P0DOX7
[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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QVQLKESGPGLVAPSQSLSITCTVSGFSLNSYGVSWVRQPPGKGLEWLGVIWGDGSTNYHSALMSRLRISKDNSKRQVFLKLNSLQTDDTATYYCTKPGSGYAFAYWGQGTLVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPAENVLTQSPAIMSASPGEKVTMTCSASSSVNYMHWYQQKSSTSPKLWIYDTSKLASGVPGRFSGSGSGNSYSLTIRTMEAEDVATYFCFQASGYPLTFGGGTKLELKR...
6UG7_4_k12
0
-3.4
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135298580
P42212
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][C][FH0][CH0][Branch1][C][CH3][=CH1][CH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][=CH1][Ring1][N]
Cc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
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KYVDKIHIGNYEIDAWYFSPFPEDYGKQPKLWLCEYCLKYMKYEKSYRFHLGQCQWRQPPGKEIYRKSNISVHEVDGKDHKIYCQNLCLLAKLFLDHKTLYFDVEPFVFYILTEVDRQGAHIVGYFSKEKESPDGNNVSCIMILPPYQRRGYGRFLIAFSYELSKLESTVGSPEKPLSDLGKLSYRSYWSSVLLENLRDLSIKDLSQMTSITQNDIISTLQSLNMVKYWKGQHVICVTPKLVEEHLKSAQYKKPPITVDSVCLKWAPP
6PDD_2_k12
1
-10.6
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2Y1P_1_k12
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526748
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174
P48736
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XGV_2_k12
0
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753
A0FKN5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5EZB_2_k12
0
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s689
P0A334
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CCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCC
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SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVSTATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2P7T_1_k12
0
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8172
P02945
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3ORV_4_k12
0
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176
P42330
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4DZ5_2_k12
0
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753
Q9I685
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UB6_1_k12
0
-2.8
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8172
O95696
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6S0E_3_k12
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177
P02749
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6FK6_7_k12
0
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558181
P00760
[PH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][Branch1][#Branch1][OH0][C@@H1][Branch1][C][CH3][CH3][OH0][H]
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444205
Q2FZK7
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2QAD_1_k12
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8892
Q8JUX6
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6KF7_2_k12
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5232593
P05091
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
HdLfAqYkSwLwDpAfTqAvSkFwLkNwFkVwSkSaKfKdTpHrVpLiEaTiHkRtFqDnVgLwStGwGtIaShTpAqGqEkAtQkLiVkIgDqLlNlSrViNdTrGpIdDvVvRvNsGvRlMcRcDcYqLqFqEnTcAvTvYpSrViAkTmVkTiVwPgVgDdLvAvAvVvAqGpLaAdVaGfEgDkMdLkVdDfViSfAiTwLiDcLgHlGnVqPiGdVtIfDgTaQiLwNiVwQhRhLhSdAnTwRkIiMkViQkNgQpSdPwLgLkIdKfAcAvDnYnSvLrEvAvGsIvEvTvLvRcNvLvAvSvLgNdVdImSh...
HLAYSLDATASFLNFVSSKKTHVLETHRFDVLSGGISTAGEAQLVIDLNSVNTGIDVRNGRMRDYLFETATYSVATVTVPVDLAAVAGLAVGEDMLVDVSATLDLHGVPGVIDTQLNVQRLSATRIMVQNQSPLLIKAADYSLEAGIETLRNLASLNVISTTVPVDFVLFYEAPHHHLAYSLDATASFLNFVSSKKTHVLETHRFDVLSGGISTAGEAQLVIDLNSVNTGIDVRNGRMRDYLFETATYSVATVTVPVDLAAVAGLAVGEDMLVDVSATLDLHGVPGVIDTQLNVQRLSATRIMVQNQSPLLIKAADYSLE...
2X32_1_k12
0
-3.2
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174
P22756
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
KdAaPdSaHeVfPaFeLeLeIeGaGaGeTlAlAqFvAlAlAqRvSlIlRcAvRlDpPfGlAhRaVyLeIyVeShElDaPqEdLhPyYfMdRfPqPcLlSlKpEfLlWlFvSaDpDdPpNcVcTlKpTqLcRwFgKpQvKvEiRdShIrYhFpQdPdPpSvFqYaVdSdAnQvDcLqPvHpIdEgNrGgGhVyAhVyLhTyGnKkKhVfVqQeLaDaVpRvDqNqMwVtKaLiNpDvGgSrQmIhThYyEnKfCyLeIyAeThGaGwTfPfRdSdLdSpAqIqDvRpAaGdAdEvVqKvSvRqTeTaLeFdRdKdIsGvDs...
KAPSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKLGR...
8D3J_3_k12
0
-3.2
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446973
P56373
[CH2][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CCO
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QVQLVESGGGLVQAGGSLRLSCAASGFPVEVWRMEWYRQAPGKEREGVAAIESYGHGTRYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCNVKDDGQLAYHYDQGTQVTVSSSQVQLVESGGGLVQAGGSLRLSCAASGFPVWQGEMAWYRQAPGKEREWVAAISSMGYKTYYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCAVMVGFWYAGQGTQVTVSA
7D30_2_k12
0
-2.9
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753
P0A1B9
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6RAD_1_k12
0
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s74
Q96LA8
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7XYL_2_k12
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444205
P26831
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2WDB_2_k12
0
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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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7H6L_3_k12
0
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s1131
Q8NKB0
[CH1][=Branch2][Ring1][C][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][C@H1][Branch1][C][CH3][OH0][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2]
C[C@H](O)CCCC(=O)CCCC=Cc1cc(O)cc(O)c1
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5C7Y_3_k12
1
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445395
P25321
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6CJF_2_k12
1
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5288834
P05087
[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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4APM_2_k12
0
-3.4
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444205
B7LNT5
[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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3SE9_1_k12
0
-4.4
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105021
P15813
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
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5AJV_2_k12
1
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6503
P29991
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NC(CO)(CO)CO
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QSVLELLPAVDIVDGQAVRLLETSYGTPLEAALNWQNDGAEWVHMVDLDAAFGNNAALISDVVSQLNVKVELSGGLRDDESLERALELGVARVNLGTAALENPEWTRKAIDRFGDKIAVGLDVRGTTLAGRGWTKEGGDLWEVLARLEDAGCARYVVTDVTKDGPNVELLRQMVEKTGKPVVASGGISSLEDLRVLRELVPLGVEGAIVGKALYAGAFTLPEALDVAGRR
4WD0_1_k12
0
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s758
P48426
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COc1ccc(N[C@H]2NCNc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
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DPLLSVLMWGVNHSINELSHVQIPVMLMPDDFKAYSKIKVDNHLFNKENMPSHFKFKEYCPMVFRNLRERFGIDDQDFQNSLTRSAPLPNDRFHTSYDKRYIIKTITSEDVAEMHNILKKYHQYIVECHGITLLPQFLGMYRLNVDGVEIYVIVTRNVFSHRLSVYRKYDLKGSKELPTLKDNDFINEGQKIYIDDNNKKVFLEKLKKDVEFLAQLKLMDYSLLVGIHDVERAEQLAPGEFDPNIDVYGIKCHENSPRKEVYFMAIIDILTHYDAKKTVNPEQYSKRFLDFIGHILT
8C8C_1_k12
1
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753
P9WNH5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2WUF_1_k12
0
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7BDD_3_k12
0
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176
P43788
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5U63_3_k12
0
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O14842
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6KIJ_1_k12
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8117
Q9I4X2
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6ET0_3_k12
0
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62551
P13738
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7S24_2_k12
0
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12330407
Q8BH60
[SH0][CH1][=CH1][CH1][=CH0][Ring1][Branch1][CH2][CH2][CH1][=OH0]
O=CCCc1cccs1
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7JZO_1_k12
0
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439709
410808
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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7X9J_2_k12
0
-3.2
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s27
P11838
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5G0V_1_k12
1
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149516060
O95831
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8D3H_1_k12
2
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s425
P52045
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6N96_2_k12
2
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444205
Q13224
[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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5EWL_2_k12
0
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147151432
Q60737
[CH0][Branch1][C][BrH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH1][NH0][Ring1][Branch2][H]
Brc1ccc2c(c1)NNN2
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SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
6TLV_1_k12
2
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5288834
P29474
[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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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
3EAH_1_k12
0
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7525
P08913
[OH0][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][Ring1][Branch2]
CCN1CCOCC1
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4HT0_2_k12
0
-4
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6503
P02699
[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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SIAQMIDHTLLKPNTTEDQIVKLCEEAKEYSFASVCVNPTWVALAAQLLKDAPDVKVCTVIGFPLGATTPEVKAFETTNAIENGATEVDMVINIGALKDKQYELVGRDIQAVVKAAEGKALTKVIIETSLLTEEEKKAACELAVKAGADFVKTSTGFSGGGATAEDIALMRKVVGPNLGVKASGGVRDLSDAKAMIDAGATRIGASAGVAIVNGERRSIAQMIDHTLLKPNTTEDQIVKLCEEAKEYSFASVCVNPTWVALAAQLLKDAPDVKVCTVIGFPLGATTPEVKAFETTNAIENGATEVDMVINIGALKDKQYE...
6D33_1_k12
0
-3.1
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130215602
P00489
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][Branch1][=CH0][Ring1][Branch2][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][H]
CC1=C2NCNC2NCN1
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4PR3_1_k12
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s705
Q9NWZ3
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6N8G_1_k12
1
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445184
P0DOX5
[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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QVTLRESGPALVKPTQTLTLTCTFSGFSLSTSGMCLTWIRRPPGKALEWLALIDWDDNKYYNTSLRTRLTISKDTSKNQVVLKVTDMDPVDTGTYYCARMLYGDLGGRFDPWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS
6URM_2_k12
0
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s732
Q06187
[OH0][=CH0][Branch1][C][CH3][NH0][CH0][=CH0][Branch1][#C][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH1][CH1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Bran...
COC(=O)c1ccc2c(c1)NC1CCCC(=O)C1[C@@H](c1ccc(C(F)(F)F)cc1)N2C(C)=O
SdGaFdRdKfMdAaFdPdScGvKlVfElGqCqMwVkQwVkTaCaGdTnTaTiLaNiGwLgWaLaDfDqVkViYkCfPfRqHcVnInCpTdScEvDcMqLpNpPpNhFmLwViQqArGpNnVdQtLwRdVqIpGdHwSdMdQqNaCgVmLiKiLgKgVtDdTdAtNrPpKsThPfKaYeKdFfVdReIdQdPfGqQdTkFwSkVwLfAfCdYaNsGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFdLdNpGrSrCfGhSiVwGtFwNdIdDdYvDtCyViShFtCaYwMtHfHqMdEaLaPpTvGrViHg...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
8JOP_1_k12
1
-7.9
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753
O93806
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdFaTdAdApPlLwShYaNdTpGvNvSrTdIiSdLgDdYdRdSvPqQfLwRdVaSdGpGrAdLiAdLgTqSwPdVkFkVkYkQwTaPaFdNvTgPfMfRwLwRdNqGpTpYdNpEwYiAwDtAkHtIwQiMwViRgFgGnTqTkVtLkFiNkIiDwViTwGtEdTdNfAdTaGfTkQgTkWtEkLwQkFaDqGlTqLqGrShCtLpTrGgRdMiQfViMaGdGpTvGsEdEgLdDpVgTrPpTnFsIvLhPaTeSnDvKfSaVdYwKdQkGdFkMdPwIkVwCdSdEdNpGpEgFtKdQdStTfYiCkSmYwAtLwThYd...
FFTAAPLSYNTGNSTISLDYRSPQLRVSGGALALTSPVFVYQTPFNTPMRLRNGTYNEYADAHIQMVRFGTTVLFNIDVTGETNATGTQTWELQFDGTLGSCLTGRMQVMGGTGEELDVTPTFILPTSDKSVYKQGFMPIVCSENGEFKQSTYCSYALTYRLGNFYITLKSTTSGCKPIFQMSFMYESQIGIV
5NC1_2_k12
0
-3.5
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79025
Q6PCN3
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2POK_1_k12
0
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90655273
P30656
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OS(O)(O)CCN1CCOCC1
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4QZW_2_k12
0
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753
P26838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PXA_2_k12
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174
O14786
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4O7B_1_k12
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753
P49424
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LSK_2_k12
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174
Q9KGN8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8TUB_1_k12
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79015
O07608
[CH2][Branch1][Ring1][OH0][H][OH0][H]
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7NKE_1_k12
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187
Q837Z8
[CH2][Branch1][=Branch2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][OH0][CH0][Branch1][C][CH3][=OH0]
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6V1R_2_k12
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174
Q9UGL1
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5FZE_1_k12
0
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176
P29894
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RLM_1_k12
0
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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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ERGWFDILDDWLKRDRFVFVGWSGILLFPCAYLALGGWLTGTTFVTSWYTHGLASSYLEGCNFLTVAVSTPANSMGHSLLLLWGPEAQGDFTRWCQLGGLWTFIALHGAFGLIGFMLRQFEIARLVGVRPYNAIAFSAPIAVFVSVFLIYPLGQSSWFFAPSFGVAAIFRFLLFFQGFHNWTLNPFHMMGVAGVLGGALLCAIHGATVENTLFQDGEGASTFRAFNPTQAEETYSMVTANRFWSQIFGIAFSNKRWLHFFMLFVPVTGLWMSAIGVVGLALNLRSYDFISQEIRAAEDPEFETFYTKNLLLNEGIRAWMA...
5ZZN_12_k12
0
-2.5
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s542
O23254
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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TAVIKVIGVGGGGGNAVNHMAKNNVEGVEFICANTDAQALKNIAARTVLQLGPGVTKGLGAGANPEVGRQAALEDRERISEVLEGADMVFITTGMGGGTGTGAAPIIAEVAKEMGILTVAVVTRPFPFEGRKRMQIADEGIRALAESVDSLITIPNEKLLTILGKDASLLAAFAKADDVLAGAVRGISDIIKRPGMINVDFADVKTVMSEMGMAMMGTGCASGPNRAREATEAAIRNPLLEDVNLQGARGILVNITAGPDLSLGEYSDVGNIIEQFASEHATVKVGTVIDADMRDELHVTVVATGLG
1OFU_1_k12
1
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446996
P16442
[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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1ZJ3_2_k12
0
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6503
P51955
[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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2XNM_2_k12
0
-3.4
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32838
B1JS09
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NC(N)=[NH2+]
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4F8L_4_k12
0
-2.3
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s184
P06009
[CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][=C][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][Branch2][FH0][NH0][Branch1][C][H][CH1][Ring1][P][NH0][Branch2][Ring1][Ring2][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][Branch2][C@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][...
CCC(=O)N1CCN(C2NC(=O)N(C3=C(C)C=CNC3C(C)C)C3NC(c4c(O)cccc4F)=C(F)C=C32)[C@@H](C)C1
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GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRVKDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK
6OIM_1_k12
1
-10.8
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1102
Q8Y8H5
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
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HMVVWPMDRTCAWALPEQYAEFRQRATLVPAKVWDGSPTWLVSRYEHVRALLVDPRVTVDPTRQPRLSEADGDGDGFRSMLMLDPPEHTRLRRMFISAFSVRQVETMRPEIEKIVDGILDRLLALEPPVDILTHLALPMSTQVICHLLGVPYEDREFFQERSELASRPNDDRSMPALIELVEYLDGLVRTKTAHPDTGLLGTAVTERLLKGEITHQELVNNAVLLLAAGHETSANQVTLSVLTLLRHPETAAELREQPELMPNAVDELLRYHSIADGLRRAATADIVLGDHTIRAGDGLIILLSSANHDGNTFGAEATFD...
5FOI_3_k12
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753
P06276
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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