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
Q84WV9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2IWA_2_k12
0
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174
Q9KJ22
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7T2Z_2_k12
0
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311
Q57IS0
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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5THN_1_k12
0
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5QH7_3_k12
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P01861
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3HT7_2_k12
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8117
Q6EDY6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6B6U_5_k12
0
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176
P34205
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3VB1_1_k12
0
-1.7
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6914662
Q6DN04
[CH2][Branch2][Ring1][#Branch1][CH2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
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2H26_1_k12
1
-9.1
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753
Q8Y8D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGRQLEDGRTLSDYNIQRESTLHLVLRLRGGMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGRQLEDGRTLSDYNIQRESTLHLVLRLRGG
8A67_2_k12
0
-4.4
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753
P42556
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1ST8_3_k12
0
-4
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s446
Q92835
[CH1][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH1][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][NH0][Ring1][#C][H]
CC(C)N1c2ccccc2NC1S(O)(O)O
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ATFHWDDPLLLDQQLADDERMVRDAAHAYAQGKLAPRVTEAFRHETTDAAIFREMGEIGLLGPTIPEQYGGPGLDYVSYGLIAREVERVDSGYRSMMSVQSSLVMVPIFEFGSDAQKEKYLPKLATGEWIGCFGLTEPMVTRARKVPGGYSLSGSKMWITNSPIADVFVVWAKLDEDEIRGFILEKGCKGLSAPAIHGKVGLRASITGEIVLDEAFVPEENILPHVKGLRGPFTCLNSARYGIAWGALGAAESCWHIARQYVLDRKQFGRPLAANQLIQKKLADMQTEITLGLQGVLRLGRMKDEGTAAVEITSIMKRNS...
3GNC_1_k12
2
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s262
P21836
[C@@H1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][Branch1][Ring1][CH2][CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
CC[C@@H](c1ccc(O)cc1)[C@@H](c1ccccc1)c1ccc(O)cc1
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LSLTADQMVSALLDAEPPILYSSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNKEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYLSDLLLEMLDAHR
6CZN_1_k12
1
-10
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s580
Q8DIF8
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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SRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPAGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
3MB9_1_k12
1
-12.9
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221122
P05024
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
7DDH_1_k12
1
-9.1
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11005
P45024
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEA...
1HA2_1_k12
1
-7.5
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174
P0C227
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VDU_2_k12
0
-2.4
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s59
P00525
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3TLJ_1_k12
1
-9.1
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s675
P0AD64
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SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
2A49_2_k12
2
-6.7
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s486
P0AEX9
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][C][BrH0][NH0][Ring1][O][CH2][CH3]
CCN1C(Br)NC2=C(N)NCNC21
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6RBR_2_k12
2
-5.1
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1122563
Q9DGB9
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH1][=CH1][CH0][Branch1][N][NH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][OH0][CH3][H][=CH1][Ring2][Ring1][C]
COCC(=O)Nc1cccc(NC(C)=O)c1
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5R4Z_2_k12
2
-5.9
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444655
P31133
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
SdQkFdFaIpEvHlIlLvQlIqLdPpHdRdYpPpMqLpLaVwDgRiIwTdEdLaQdAqNqQwKkItVkAtYwKgNaIaTaFcNpEhDpVvFqNpGpHcFpPpNvKdPfIfFdPdGlVvLsIlVvEsGnMlAvQsSrGvGvFvLrAlFvTcSsLvWvGnFsDdPsEvIvAsKvTfKkIdVkYdFwMdTdIkDdKdVkKdFfRaIdPtVdTgPhGpDwRiLwEmYhHiLkEtVfLpKdHdKdGqMqIkWtQkViGwGdTaAiQdVtDpGpKdVgVgAmEiAmEiLtKiAmMgImAgEtRdEd
SQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE
3B7J_1_k12
2
-5.8
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657100
O95696
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@@H1][Branch2][Ring1][Branch2][OH0][C@][Branch1][C][CH3][Branch1][O][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]...
C[C@](O[C@@H]1C=C(C(=O)O)C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O
SdSfRwPkAkTwAfRaKaSfSqGeLfSeGdTeVeRaIfPqGfDaKpSlIlSlHlRvSlFlMvFlGqGqLaAaSaGaEkTaRkIeTaGrLhLhEpGfElDqVsIvNlTlGnKvAlMsQvAqMfGpAkRdIwRdKqEdGpDrTiWiImIiDhGyVqGwNqGvGrLtLhAaPgEpAdPaLrDeFrGaNlAdApTlGsCvRlLqTvMcGlLqVpGlVqYpDqFdDkSyTwFyIdGyDdApSlLqTqKvRfPaMnGcRlVqLvNvPvLqRvEvMqGpVkQdVwKdSaEdDpGnDrRgLdPgViTmLiRgGhPdKnTaPtThPaIe...
SSRPATARKSSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIRKEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKSEDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSSTLKGVTVPEDRAPSMI...
2PQC_1_k12
1
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174
P9WKD3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5C3Q_1_k12
0
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753
Q7A0F6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YR4_1_k12
0
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8117
P11609
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNA...
4N99_1_k12
0
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52420703
P0A8D6
[CH0][Branch1][#C][CH2][CH2][C@H1][Branch1][C][CH3][N@+1][Branch1][C][H][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1][Ring1][S]
C[C@H]([NH3+])CCc1ccc(F)c(F)c1
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MNTVPFTSAPIEVTIGIDQYSFNVKENQPFHGIKDIPIGHVHVIHFQHADNSSMRYGYWFDCRMGNFYIQYDPKDGLYKMMEERDGAKFENIVHNFKERQMMVSYPKIDEDDTWYNLTEFVQMDKIRKIVRKDENQFSYVDSSMTTVQENELSDPAHSLNYTVINFKSREAIRPGHEMEDFLDKSYYLNTVMLQGIFKNSSNYFGELQFAFLNAMFFGNYGSSLQWHAMIELICSSATVPKHMLDKLDEILYYQIKTLPEQYSDILLNERVWNICLYSSFQKNSLHNTEKIMENKYPELL
5SU7_1_k12
2
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7329610
Q92630
[CH2][C@@H1][Branch1][C][CH3][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@H1][Ring1][#Branch2][CH2][NH0][Branch1][C][H][H]
C[C@H]1C[C@@H](CO)C[C@@H](CN)C1
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5ALL_2_k12
2
-5.9
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753
P11309
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDANADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDN...
3D4K_2_k12
0
-4.1
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124886
P09211
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTN...
5DAL_2_k12
2
-5.7
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdEdYdPdTaVqSvErIaPdVaGlEaVkRdLwYaQdIpAdDvGqVkWiSkHiIkAhTwQdSdFdDpGnAdViYfPiSfNiGwLmIwVgRdDqGpDqEaLiLeLtIeDfTaAqWqGaAqKsNnTnAvAnLvLvAvEvIcEcKvQpIpGnLgPyVhTaReAyVeSfTfHaFqHdDrDrRgVqGhGnVvDvVvLvRvAvAsGnVhAqTyYeAySaPpSvTrRqRvLvAnEvVvEvGvNgEdIgPhTdHyShLdEpGqLaSdSdSaGqDtAwVdRdFdGrPqVkEiLkFhYrPlGaAfAaHlSaTrDrNgLiVwViYaVrPvSv...
GEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
5LE1_2_k12
0
-3.1
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5460538
P30750
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Se][CH3]
C[Se]CC[C@@H](N)C(=O)O
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MIKLSNITKVFHQGTRTIQALNNVSLHVPAGQIYGVIGASGAGKSTLIRCVNLLERPTEGSVLVDGQELTTLSESELTKARRQIGMIFQHFNLLSSRTVFGNVALPLELDNTPKDEVKRRVTELLSLVGLGDKHDSYPSNLSGGQKQRVAIARALASNPKVLLCDQATSALDPATTRSILELLKDINRRLGLTILLITHEMDVVKRICDCVAVISNGELIEQDTVSEVFSHPKTPLAQKFIQSTLHLDIPEDYQERLQAEPFTDCVPMLRLEFTGQSVDAPLLSETARRFNVNNNIISAQMDYAGGVKFGIMLTEMHGTQ...
3TUZ_2_k12
2
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53936974
P13631
[CH0][=Branch1][#C][=CH1][CH2][CH2][CH0][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH3][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC(C=CC1=C(C)CCCC1(C)C)=CCCC(C)=CC(=O)O
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5M24_1_k12
1
-11.4
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90655273
P32882
[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
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6D88_2_k12
0
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64689
P14639
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1E1Y_2_k12
2
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s153
P43358
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6KB2_1_k12
1
-7.9
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s18
P9WIL5
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3HCC_2_k12
1
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8117
Q96DC9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5QIP_2_k12
0
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s151
P0A9T3
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2P9E_2_k12
1
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s502
Q16539
[CH1][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][S@@][Branch1][C][CH3][=OH0][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Ring2][Ring1][...
C[S@@](=O)c1ccc(C2NC(C3=CCNC=C3)=C(c3ccc(F)cc3)N2)cc1
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AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLTIIYMPPENYEASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
5AR4_1_k12
1
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s486
P0DTC1
[NH0][Branch1][C][H][CH1][=CH0][CH1][=CH1][CH0][Branch1][=Branch2][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][=CH1][CH1][Ring1][#Branch2][CH0][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][O][Ring1][#Branch1]...
CS(=O)(=O)C1=CC2C(=CNC=C2NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)C=C1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGFRKMAFPSGKVEGCMVQV...
7GIQ_1_k12
1
-7.4
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447315
P0A2K1
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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QQITLIKDKILSDNYFTLHNITYDLTRKDGEVIRHKREVYDRGNGATILLYNTKKKTVVLIRQFRVATWVNGNESGQLIESCAGLLDNDEPEVCIRKEAIEETGYEVGEVRKLFELYMSPGGVTELIHFFIAEYSDIEVLELPFSQALEMIKTGEIRDGKTVLLLNYLQTSHLMDQQITLIKDKILSDNYFTLHNITYDLTRKDGEVIRKREVYDRGNGATILLYNTKKKTVVLIRQFRVATWVNGNESGQLIESCAGLLDNDEPEVCIRKEAIEETGYEVGEVRKLFELYMSPGGVTELIHFFIAEYSDNDIEVLELPF...
3O52_1_k12
2
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131953448
P22985
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5VJN_3_k12
1
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s573
P07359
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NC1=CCN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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3H4D_1_k12
2
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6503
P26328
[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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4MG3_1_k12
0
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5288834
P0ABQ6
[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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2W7G_3_k12
0
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94318
Q8CMT6
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(=O)O
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2ECQ_2_k12
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8117
Q53W62
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VRPEDLGTGLLEALLRGDLAGAEALFRRGLRFWGPEGVLEHLLLPVLREVGEAWHRGEIGVAEEHLASTFLRARLQELLDLAGFPPGPPVLVTTPPGERHEIGAMLAAYHLRRKGVPALYLGPDTPLPDLRALARRLGAGAVVLSAVLSEPLRALPDGALKDLAPRVFLGGQGAGPEEARRLGAEYMEDLKGLAEAL
8C34_2_k12
0
-2.8
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174
O24243
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2CJS_1_k12
0
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679
P09874
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8FZ1_1_k12
0
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445395
P25321
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TQLTREQVLELFHQRSSTRYYDPAKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPFFVDVMARKGLNAEQQQAALAKYKALQEEDMKLLENDRTLFDWCSKQTYIALANMLTGASALGIDSCPIEGFHYDKMNECLAEEGLFDPQEYAVSVAATFGYRSRDIAKKSRKGLDEVVRWVGSNAMTQLTREQVLELFHQRSSTRYYDPAKKISDEDFECILECGRLSPSSVGSEPWKFLVIQNKTLREKMKPFSWGMINQLDNCSHLVVILAKKNARYDSPF...
7S14_1_k12
1
-10
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8200
P95125
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5JD4_3_k12
0
-4.4
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s265
Q944B6
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SLKIGIVGFGNFGQFLAKTMIKQGHTLTATSRSDYSELCLQMGIHFFRDVSAFLTADIDVIVLCTSILSLSEVVGSMPLTSLKRPTLFVDVLSVKEHPRELLLRELPEDSDILCTHPMFGPQTAKNGWTDHTFMYDKVRIRDEVICSNFIQIFATEGCKMVQMSCEEHDRAAAKSQFITHTIGRTLGEMDIQSTPIDTKGFETLVKLKETMMRNSFDLYSGLFVYNRFARQELENLEHALHKVKETLMIQ
5T9E_1_k12
1
-10.7
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59413833
P18946
[CH3][CH0][=CH0][Branch1][=Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][P][=OH0]
CCC(C)=CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
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3L71_6_k12
2
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174
Q02750
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F5L_1_k12
0
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s251
P02945
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6UWQ_1_k12
1
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s573
Q4W1X2
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94075007
P54635
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162428511
P54525
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CN(C)CCS(O)(O)O
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4RN7_2_k12
0
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79025
A0R2E6
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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TLVPDLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFSPRTSEVSLVDRPPMNTLRGKLAAAL
7P8G_1_k12
2
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90655273
P32882
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OS(O)(O)CCN1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5S4N_2_k12
0
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s386
C5D4J5
[CH3][C@][CH2][CH2][C@H1][Branch1][#C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][Branch1][Ring1][OH0][H][OH0][H][CH2][C@@H1][Ring1][S][CH2][CH2][C@@H1][C@@H1][Ring2][Ring1][Ring2][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Rin...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLIAFYVDFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAVLLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWVDAATQVFFSLGPGFGVLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATEG...
4XP6_5_k12
1
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177
P11041
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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5GQK_1_k12
0
-1.5
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s720
P01857
[NH0][Branch1][C][H][Branch2][Ring2][#Branch2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@H1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH2][CH2][Ring1][=N][CH1][=CH1][Ring2][Ring1][#Branch1][CH1][NH0][Branch1][C][...
CC[C@@H](C)N1c2ccccc2C(=O)N(C)C2=CNC(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)N[C@@H]21
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6CJ1_2_k12
1
-9
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176
P01861
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4B53_4_k12
0
-3
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s90
Q9P4V2
[NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][CH1][CH0][=Branch1][#C][=CH0][Ring2][Ring1][=Branch1][OH0][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH...
NS(=O)(=O)c1ccc(NC2NC(OCC3CCCCC3)=C3NCNC3N2)cc1
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SRAEDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKGTKERQYLDEEFVLRVMTQLTLALKECHRRSDGGHTVLHRDLKPANVFLDGKQNVKLGDFVGTPYYMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHHHHH
5M57_1_k12
1
-9.2
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356
Q38J50
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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TEEMLYAALLSFGLIFVGWGLGVLLLKIQGAMVEPLLDGLVLGLVFATLGGLFYAAYQQYKRPNELGG
4H13_4_k12
0
-3.3
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447053
381481
[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
RdPdFqTwLfPdNpLaPfLqSqSaLfSaNfSfRqAaPgLfPgIfSaSfIkGaIfSdPdDpNvVqQfSwVfQfFfQqNtGqRwCaTfLsDlGqRdLrVgGaTlTyPdVlSdLnSvHlVaAqKkIwRkGaTwSdNaGqTwVkItNqLtTaEaLpDvGpThPrFdHdPaFqEpGhPlAaPhIrGrFhPhDfLfGpGqCwDwWwHwIkNwMkTdQdFdGpHdSdSdQtTdQtYfDiVdDqTlTpPdDlTqFqVaPrHsLrGrSmIhQtArNrGgIpGhSgGdNiYiVmGiVhLtSaWaIiSePgPhSpHpPpSpGpSgQgVrDd...
RPFTLPNLPLSSLSNSRAPLPISSIGISPDNVQSVQFQNGRCTLDGRLVGTTPVSLSHVAKIRGTSNGTVINLTELDGTPFHPFEGPAPIGFPDLGGCDWHINMTQFGHSSQTQYDVDTTPDTFVPHLGSIQANGIGSGNYVGVLSWISPPSHPSGSQVDLWKIPNYGSSITEATHLAPSVYPPGFGEVLVFFMSKMPGPGAYNLPCLLPQEYISHLASEQAPTVGEAALLHYVDPDTGRNLGEFKAYPDGFLTCVPNGASSGPQQLPINGVFVFVSWVSRFYQLKPVGTRPFTLPNLPLSSLSNSRAPLPISSIGISPD...
6H72_3_k12
0
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753
Q8Y8D7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPSTYITPV
3EG0_1_k12
0
-2.6
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s596
Q8RNT4
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CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
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5LC8_2_k12
1
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5288845
Q13822
[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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2W48_2_k12
0
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4369116
P29474
[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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FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
8UFR_4_k12
1
-7.3
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4569196
Q57764
[NH0][Branch1][C][H][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNC(N)=[NH2+]
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FKLPNTVSLVAGSSEGETPLNAFDGALLNAGIGNVNLIRISIMPPEAEIVPLPKLPMGALVPTAYGYIISDVPGETISAAISVAIPKDKSLCGLIMEYEGKCSKKEAEKTVREMAKIGFEMRGWELDRIESIAVEHTVEKLGCAFAAAALWYKLHAYFKLPNTVSLVAGSSEGETPLNAFDGALLNAGIGNVNLIRIS
1MT1_2_k12
2
-5.2
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29435
P29094
[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][NH0][Ring1][#C][H]
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
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TIPKWWKEAVFYQVYPRSFKDTNGDGIGDINGIIEKLDYLKALGIDAIWINPHYDSPNTDNGYDIRDYRKIMKEYGTMEDFDRLISEMKKRNMRLMIDVVINHTSDQNEWFVKSKSSKDNPYRGYYFWKDAKEGQAPNNYPSFFGGSAWQKDEKTNQYYLHYFAKQQPDLNWDNPKVRQDLYAMLRFWLDKGVSGLRFDTVATYSKIPDFPNLTQQQLKNFAAEYTKGPNIHRYVNEMNKEVLSHYDIATAGEIFGVPLDQSIKFFDRRRDELNIAFTFDLIRLDRDSDQRWRRKDWKLSQFRQIIDNVDRTAGEYGWNA...
3GBE_2_k12
2
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s391
P02791
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2BFO_1_k12
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5288834
P41182
[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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5XLG_2_k12
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5RDN_4_k12
0
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447315
P37957
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3I5B_1_k12
2
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Q6RUV5
[CH1][=Branch1][C][=OH0][OH0][H]
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1UUX_2_k12
0
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446875
A7LXU3
[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
DdYdVqLvYlKlDdAlTvKdPdVlElDvRnVlAvDsLvLlGvRvMdTdLlAqElKlIvGqQlMqTeQeIaEeRlLvVqAdTdPlDcVvLcRqDvNsFnIhGaSeLyLeShGeGfGlSrVdPpRdKqGqAdTaAlKvEvWlQqDvMsVlDvGsFsQqKvAsCnMcSpThRpLvGrIrPfMhIaYyGeIyDaAcVqHqGaQpNfNlVhYfGlAfTfIgFfPfHfNqVlGlLlGlAlTlRlDdPlYvLlVlKlRqIsGlEqAlTrAlLlEqVcRlAlTsGwIhQaYeAhFaAdPqCaIqAaVqCaRlDaPqRlWaGqRcClYl...
DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
3WLL_3_k12
0
-3.4
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753
B9JPK6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdRqFdEeEaQaKaLwYfIfGfGlRgYgVdEhAaSdSpGpAaTwFdEfTaIaNqPqAqNfGrEhVtLnAhKtVyQdRaAhSaRlEvDnVlEvRrAlVqQvSrAqVqEvGlQlKvVvWlAlAvMdTdAlMlQvRlSlRqIlLlRvRlAlVlDvIvLlRvEvRcNqDlEvLlAlAvLlElTcLrDlTfGfKaPaLsAlEcTsRsScVpDqIsVvTqGlAsDlVlLlEnYvYlAsGvLcVlPvAvIdEaGwEdQkIaPdLdRdEpTfSkFiVkYtTkRdRfEaPfLlGeVeVaAeGeIeGeAdWsNlYrPfVsQsIsAvLsWl...
ARFEEQKLYIGGRYVEASSGATFETINPANGEVLAKVQRASREDVERAVQSAVEGQKVWAAMTAMQRSRILRRAVDILRERNDELAALETLDTGKPLAETRSVDIVTGADVLEYYAGLVPAIEGEQIPLRETSFVYTRREPLGVVAGIGAWNYPVQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYTEAGVPDGVFNVLTGSGREVGQWLTEHPLIEKISFTGGTSTGKKVMASASSSSLKEVTMELGGKSPLIIFPDADLDRAADIAVMANFFSSGQVATNGTRVFIHRSQQARFEAKVLERVQRIRLGDPQDE...
3ZQA_2_k12
0
-3.8
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7618
P01901
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCN(CCO)CCO
SdGfPfSaSfPwSaIfDdQdVwEdPaYaSaSfTkAiQkVtQaFtDdEgPdEqAdTpVqPhIfLaKkYkKkAkEwWkRdAwVdGpEdEdVdWiHdSiKdWiYgDgAcKvEvAcSpMvErGnIiVdTmIdVgGrLhKhPgEqTiTkYmAwVmRwLmAwAiLaNgGpKvGgLiGyEdIiSdAdAiSdEmFdKgThQhPhVhRdEdPdSdSdGfPfSaSwPwSaIfDdQdVwEaPaYaSfSfTkAiQkVtQaFtDdEgPdEpVlPhIfLaKkYkKkAkEwWkRdAwVpGpEdEdVdWiHdSiKdWiYgDgAcKvEvAcSpMvEr...
SGPSSPSIDQVEPYSSTAQVQFDEPEATVPILKYKAEWRAVGEEVWHSKWYDAKEASMEGIVTIVGLKPETTYAVRLAALNGKGLGEISAASEFKTQPVREPSSGPSSPSIDQVEPYSSTAQVQFDEPEVPILKYKAEWRAVGEEVWHSKWYDAKEASMEGIVTIVGLKPETTYAVRLAALNGKGLGEISAASEFKTQPV
2E3V_2_k12
0
-3.8
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445184
Q86U86
[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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6T8L_1_k12
0
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89781510
Q9X721
[C@H1][Branch1][Branch2][C@H1][Branch1][Ring1][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)C(O)O
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ELIVNVINGPNLGRLGRVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHV
1H0R_2_k12
0
-3.1
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1567
Q9VW26
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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RKTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVVISKGKGARVWDINGNEYYDFLAGVSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEKL...
5EQC_2_k12
0
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679
Q9Y223
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CFH_4_k12
0
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441385
P11838
[C@@H1][Branch1][Ring1][OH0][H][Branch2][Ring1][=N][C@@H1][Branch1][P][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][OH0][C@@H1][CH2][OH0][CH2][CH2][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][B...
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
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9FVO_5_k12
1
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753
P58154
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTNSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVL...
3WIP_4_k12
0
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723
P9WNX1
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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7C18_1_k12
0
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5288834
P00877
[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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3LIF_1_k12
2
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s620
P03303
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4Q9N_2_k12
1
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18068
Q8NK89
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HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDN...
3UTH_1_k12
1
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129865593
P45352
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CC1NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2N1
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1RTS_1_k12
1
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