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
753
Q4FP21
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TFH_1_k12
0
-3.7
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3776
P30822
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2Y6P_1_k12
0
-3.1
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444205
P30613
[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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5T9T_2_k12
0
-3.7
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174
Q00791
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPFACDVDKLHFTPRIQRLNELEAQTRVDYTLRTFGEMADAFKSDYFNMPVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCVEHYRLL...
5FYV_1_k12
0
-2.9
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15606
P23186
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)OC
EdVwNaLkVaEkSdGwGaGfLeVdQePaGqGaSkLtKkViSkCmVaTtSdGdFdTqFlSlDqYfYkMkYfWkVwRwQaTfPpEvKrRrLiEgWtVaAkYiIaShQsGvGrDpIdTmDdYgPdDvTvVqKpGpRqFkTdIwSgRaDdNsAvKrNrSmLiYmLiQiMgSgRnLdKdSqErDpTfAtMwYmYwCmAaRtGaLdDpDvGdAgWhFhApYhWiGhQpGtTdLtVhTgVyShVpAdSdTfKdGaPwSdVwFaPwLfAaPpSpSdKvSaTcSpGdGfTkAgAkLiGwCtLkVgKdDfYgFdPdQdPdVkTdVkSdWk...
EVNLVESGGGLVQPGGSLKVSCVTSGFTFSDYYMYWVRQTPEKRLEWVAYISQGGDITDYPDTVKGRFTISRDNAKNSLYLQMSRLKSEDTAMYYCARGLDDGAWFAYWGQGTLVTVSVASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPQPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP
1CLY_4_k12
0
-4.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
16896
Q9Y251
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][=Branch2]
Cc1cc(Br)ccc1O
GdFlKvQvDvIlAvTvLcRvGvDvLvRlTvYlAlQlDvIlFvLlAlFlLcNvKvYpPvDvEvKcRvNlFvKvNvYcVpGpKdSdDsQvErLlKvSvMdAdKvFsGsDvHvTsEsKvVvFsNvLlMvMsEvVqAsDvRcAaTdDlClVaPgLdAlSvDsAlSlTvLcVlQpMdKpQsHcSvGpLdTaTlGvNsFlElKsLsFlVvAsLsVlEvYvMcRvApSdGpQdSpFdDpSsQvSsWsDnRvFnGsKvNnLsVnSvAsLnSvSvAsGpMgKd
GFKQDIATLRGDLRTYAQDIFLAFLNKYPDEKRNFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDASTLVQMKQHSGLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
6VD4_1_k12
2
-5.2
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444205
Q6B0I6
[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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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPL...
7B8D_3_k12
0
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4359
P34914
[OH0][=CH0][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCNC(=O)NC1CCCCC1
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RVAAFDLDGVLALPSIGPTEQLMKGKITFSQWQIFSQAMAARSINRPMLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESCQVGMIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVHNTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMGSGPALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVASLNTPFMPPDPDVSPMKVIRSIP...
1EK2_1_k12
1
-8.3
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s710
Q9H7B4
[CH1][CH0][=Branch2][Ring1][C][=CH1][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][N][H][CH1][=CH1][CH0][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][CH2][CH2][NH0][Branch1][=Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][CH3][CH2][CH2][Ring1][N][=OH0][=CH1][R...
CCCOC(=O)N1CCN(C(=O)C2=CC3NC(c4ccccc4)=CC=C3C=C2)CC1
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PLKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDRKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPD...
5XXG_1_k12
1
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62551
P00396
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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753
D5E1S7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8D1R_1_k12
0
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259994
Q06187
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
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6AHL_2_k12
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444205
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3D66_1_k12
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46926551
B7IE18
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6NC9_1_k12
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PGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVDSVCSHIKWKEWIERHIGVRIPFPIIADPQGTVARRLGLLHAESATHTVRGVFIVDARGVIRTMLYYPMELGRLVDEILRIVKALKLGDSLKRAVPADWPNNEIIGEGLIVPPPTTEDQARARMESGQYRSLDWWFSWDTPASRDDVEEARRYLRRAAEKPAKLLYEEAPGSIPLIGERFPEMEVTTDHGVIKLPDHYVSQGKWFVLFSHPADFTPVSTTEFVSFARRYEDFQRLGVDLIGLSVD...
7C89_1_k12
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125132
O60547
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6Y7D_2_k12
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753
V5TDY7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JAU_2_k12
0
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446875
Q9SUQ8
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O[C@H]1[C@H](O)COC[C@@H]1O
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5LAL_7_k12
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105728
P69681
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O=C(O)c1cc(Cl)c(O)cc1O
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1ZWH_1_k12
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7N3Y_1_k12
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s756
Q9VAK8
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)O[C@@H](O)[C@@H]1NS(O)(O)O
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2HYU_2_k12
2
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174
Q94C74
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5A85_1_k12
0
-2.2
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8064
O36030
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
GdSaMfTdLkSdSkNdQwYdQfLdPpLvNvVkRfPwYfTeTkTdWaCqScQlSaPpSqCrSlNqLwLiAwItGwHiDaTfGfIiTwIiYwCgAwSdEwEdSvTgGdLtTdLiQdEtLdFdTtIaQgTdGgLgPtTwLhHeLkSdFwSeSnSpCwSdYwSdEdNpSvPtVwYtSfLtFwLmAwCtVaCtQpDlNrTwVtRkLtIfItTdKtNrEnTdIgIpTdQmHdViLqGdGdKpSqGhHdHpNaFhVwNaDyIkDyIkAyDfVdYaSdApDvNgRdLgAaEwQiVwImAwStVwGfDqDsCqTkLiIwIiWwRiLqTg...
GSMTLSSNQYQLPLNVRPYTTTWCSQSPSCSNLLAIGHDTGITIYCASEESTGLTLQELFTIQTGLPTLHLSFSSSCSYSENSPVYSLFLACVCQDNTVRLIITKNETIITQHVLGGKSGHHNFVNDIDIADVYSADNRLAEQVIASVGDDCTLIIWRLTDEGPILAGYPLSSPGISVQFRPSNPNQLIVGERNGNIRIFDWTLNLTELVKNPWLLTLNTLPLVNSSLANVRWIGSDGSGILAMCKSGAWLRWNLFKNLLPNVQGISLFPSLLGACPHPRYMDYFATAHSQHGLIQLINTYEKDSNSIPIQLGMPIVDFC...
4FHL_1_k12
0
-2.9
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4D1P_3_k12
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s727
P00698
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5LGE_1_k12
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4I4Q_1_k12
0
-3.4
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174
P48840
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6I80_1_k12
0
-2.7
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s150
O48652
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5ZM0_1_k12
1
-13.5
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753
Q3YY30
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VCL_1_k12
0
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753
Q76LV2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTD...
4BCC_1_k12
0
-4
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9015
Q9DC50
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
COc1ccc(O)cc1
MdAkWwNkNkIkVwFwYwSwLdGfDdVeNaSeYdQeGqGeNeVdVaIlTvQdRkPgQkFdIkTaSfWdRdPfGwIkAtTfVtTqWdNmQdCtNdGdPdEqFkAqDpGlSpWdAkYkYwRkEkYkIkAkWkVkVkFfPwKqKwVfMaTfKpNvGgYfPiLkFgIkEaVwHdNaKpGdSpWwSdEfEdNpTvGvDdNpDtSiYtFiFtLmKdGtYdKgWgDqQhRmAgFsDdTiAdNrLrCyQdKdPgGgEdTmTdRtLgTrEdKtFdDdDmItImFiKiViArLgPdAnDpLpPdLfGfDkYtSkVtTkItPfYiTiSiGt...
MAWNNIVFYSLGDVNSYQGGNVVITQRPQFITSWRPGIATVTWNQCNGPEFADGSWAYYREYIAWVVFPKKVMTKNGYPLFIEVHNKGSWSEENTGDNDSYFFLKGYKWDQRAFDTANLCQKPGETTRLTEKFDDIIFKVALPADLPLGDYSVTIPYTSGIQRHFASYLGARFKIPYNVAKTLPRENEMLFLFKNIG
4Z3H_2_k12
0
-3.7
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42626997
P07900
[NH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][Branch1][C][H][CH0][=CH1][CH0][Branch1][C][CH3][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2]
Cc1cc(NNc2ccccc2C(=O)O)cc(C)c1O
AdElAvGqIpTaGaTwWkYaNwQpLlGgSkTiFwIhVwTgAaGdAlDvGfAkLiTwGgTwYiEgSdApVdGdNpAaEdSdRiYfViLkTiGwRgYwDaSnApPdAdTpDpGqSdGfTiAwLiGkWmTkVtAqWrKdNdNvYpRdNhAqHqSkAmTkTmWwStGfQtYwVhGgGdApEwAtRkItNkTtQkWmLkLiTfShGdTdTdEpAvNcAnWvKpSgTiLdViGgHiDiTmFmTtKnVd
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1SRI_1_k12
1
-7.8
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174
Q9KEI9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMQYPPRLGFGTWQAPPEAVQTAVETALMTGYRHIDCAYVYQNEEAIGRAFGKIFKDASSGIKREDVWITSKLWNYNHRPELVREQCKKTMSDLQVDYLDLFLVHWPLAFVRNDVGDLFPKDAEGRAMLEKVPLADTWRAMEQLVEEGLVKHIGVSNYTVPLLADLLNYAKIKPLVNQIEIHPWHPNDATVKFCLDNGIGVTAYSPMGGSYATQKNVILECKTLKAIADAKGTSPHCVALAWHVKKWNTSMYSVIPKSQTPARIEANFKCTEVQLSDDDMDAINNIHLNKRIRFCDPAIFWKVPLFDSMQYPPRLGFGTW...
3KRB_2_k12
0
-3.3
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3014063
Q9NS75
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC=CCCCCCCCC(=O)O
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RNCTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLTVLSVVRYLAMVHPFRVTSIRSAWILCGIIWILIMASSIMLLDSEQNGSVTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENFKDRLKSALRKADLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDA...
6RZ6_3_k12
0
-4.1
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311
P16152
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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6W29_1_k12
0
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8200
P22223
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4ZML_2_k12
0
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174
P12821
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7FT8_1_k12
0
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P14489
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8117
P31447
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53733305
P29373
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6ZSW_2_k12
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s7
P04150
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3K23_1_k12
1
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867
151872
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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4Q2B_4_k12
0
-3.5
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176
Q928B5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4MHV_1_k12
0
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s571
P05068
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Bran...
N[C@@H]1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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LSPEDKELLEYLQQTKAKITVVGCGGAGNNTITRLKMEGIEGAKTVAINTDAQQLIRTKADKKILIGKKLTRGLGAGGNPKIGEEAAKESAEEIKAAIQDSDMVFITCGLGGGTGTGSAPVVAEISKKIGALTVAVVTLPFVMEGKVRMKNAMEGLERLKQHTDTLVVIPNEKLFEIVPNMPLKLAFKVADEVLINAVKGLVELITKDGLINVDFADVKAVMNNGGLAMIGIGESDSEKRAKEAVSMALNSPLLDVDIDGATGALIHVMGPEDLTLEEAREVVATVSSRLDPNATIIWGATIDENLENTVRVLLVITGVQ...
1W5A_1_k12
1
-9.5
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174
P00742
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIE...
5UPV_1_k12
0
-1.9
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s692
P13794
[CH2][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][FH0]
OCC1=CC[C@H](F)[C@@H](O)[C@H]1O
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6GWG_2_k12
2
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90655273
Q96AP4
[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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5PWU_1_k12
0
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4369325
P0ABQ6
[CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Ring2][Ring1][=Branch2][FH0]
O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
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SRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPSGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFH
3LD5_3_k12
1
-10
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123571
P05024
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][=N][OH0][CH3]
COc1ccc(CO)c(OC)c1OC
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7FPH_1_k12
2
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s908
Q5SQI0
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CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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3VWD_1_k12
1
-9
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753
Q96PN6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4USV_2_k12
0
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679
P30043
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5V9J_3_k12
0
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s712
Q837V6
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CN(C)CCCOc1ccc(C2C=C(NCCCN3C=CCN3)NC(S(C)(=O)=O)N2)cc1
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7KDZ_2_k12
1
-7.9
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8019
P0DSE1
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
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5J4O_1_k12
0
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s509
G5EBI4
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753
P0C0Y9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2J8C_1_k12
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867
P04642
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4AJE_2_k12
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753
Q9Z2V5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AIO_1_k12
0
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174
P11364
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FR3_1_k12
0
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176
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5AD8_2_k12
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1031
P68712
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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8U0R_7_k12
0
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974
Q94733
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
NC(=O)C(=O)O
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1LDN_3_k12
0
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A2QK82
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O[C@@H](CS)[C@@H](O)CS
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2IYG_3_k12
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753
A6QNR0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NSTAADEVTAHLAAAGPVGMAAAAAVATGKKRKRPHVFESNPSIRKRQQTRLLRKLRATLDEYTTRVGQQAIVLCISPSKPNPVFKVFGAAPLENVVRKYKSMILEDLESALAENSELPPLTIDGIPVSVDKMTQAQLRAFIPEMLKYSTGRGKPGWGKESCKPIWWPEDIPWANVRSDVRTEEQKQRVSWTQALRTIVKNCYKQHGREDLLYAFE
8K4L_1_k12
0
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23380348
P9WNX1
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHDYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
3VAJ_3_k12
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s300
Q9K151
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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GFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGM
5I9M_2_k12
1
-11.1
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s642
P02945
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring2][CH2][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][Ring2]
CC1NC=C(COP(=O)(O)O)C(CO)=C1O
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GDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKAVTQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWL...
1SZR_1_k12
2
-6.4
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176
P48633
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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CMSSIIPGWFSEISPMWPGEAHSLKVEKILFQGKSDYQDVIVFQSATYGKVLVLDGVIQLTERDECAYQEMITHLPLCSISNPKKVLVIGGGDGGVLREVARHSSVEQIDICEIDKMVVDVAKQYFPNVAVGYEDPRVNLIIGDGVAFLKNAAEGTYDAVIVDSSDPIPAKELFEKPFFESVNRALRPGGVVCTQAESLWLHMDIIEDIVSNCRDIFKGSVNYAWTSVPTYPSGVIGFMLCSSEGPQVDFKKPVSLICPLKYYNAEIHSAAFCLPSFAKKVIDSSCMSSIIPGWFSEISPMWPGEAHSLKVEKILFQGKS...
6O64_5_k12
0
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176
P28845
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6SEX_1_k12
0
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5288845
Q3HVN1
[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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5KCP_1_k12
0
-3.5
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444205
P02699
[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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6FK8_2_k12
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129865593
P24941
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6K7S_1_k12
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171548
Q9RR28
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O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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1STP_1_k12
1
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s415
Q9I4X0
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1HVB_1_k12
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753
O75936
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1ZZS_1_k12
0
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s471
O58456
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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1E5F_2_k12
2
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s870
Q945K2
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7U9S_1_k12
1
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82313
P54635
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3PA2_3_k12
0
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6503
P06537
[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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7ONX_2_k12
0
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Q9BVS4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6HK6_2_k12
0
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s659
P49773
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6T37_2_k12
1
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92332561
A0A224AKZ9
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O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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6L5S_1_k12
1
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753
P49759
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6I5K_1_k12
0
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439846
Q9H2K2
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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5QYJ_1_k12
0
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8117
P29473
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4QJP_2_k12
0
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444655
P00760
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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3T29_2_k12
2
-6
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439353
P51570
[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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AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVS...
7RCL_1_k12
1
-7.1
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444205
O23254
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7SEM_1_k12
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71757008
Q9KK91
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CS(=O)(=O)N1CCC[C@@H]1CN
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7G8Z_3_k12
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753
O60674
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NMDGRIVIVDDEPITRLDIRDIVIEAGYEVVGEAADGFEAIEVCKKTQPDLVLMDIQMPILDGLKAGKKIVQDQLASSIVFLSAYSDVQNTDKAKKLGALGYLVKPLDEKSLIPTIEMSIERGKQTQLLLSQIDKLSLKLEERKIIEKAKGILVKENHISEEEAYQMLRTLSMNKRARMSEIAELIVMDDNMDGRIVIVDDEPITRLDIRDIVIEAGYEVVGEAADGFEAIEVCKKTQPDLVLMDIQMPILDGLKAGKKIVQDQLASSIVFLSAYSDVQNTDKAKKLGALGYLVKPLDEKSLIPTIEMSIERGKQTQLLL...
6WSH_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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6FRZ_3_k12
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753
Q8L7W8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JMP_1_k12
0
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753
Q9SD76
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OCC(O)CO
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KISAKANPEADDATEIAGNIVYHAKYSPHFSPLKFGPEQALYATAESLRDRLIQLWNETYVHFNKVDPKQTYYLSMEYLQGRALTNAIGNLNLQGPYADALRTLGYELEEIAEQEKDAALGNGGLGRLASCFLDSMATLNLPAWGYGLRYRHGLFKQIITKKGQEEIPEDWLEKFSPWEIVRHDVVFPVRFFGKVQVNPDGSRKWVDGDVVQALAYDVPIPGYGTKNTISLRLWEAKARAEDLDLFQFNEGEYELAAQLHSRAQQICTVLYPGDATENGKLLRLKQQFFLCSASLQDIISRFHERSTTEGSRKWSEFPSK...
4BQF_4_k12
0
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79025
P30613
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2BS5_3_k12
0
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s1070
Q9SLN8
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CNCc1cc(OCC2=CCC3=CC=C(N)NC3=C2)ccc1Cl
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5G6L_1_k12
1
-9.5
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133054015
A0A024SH76
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CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@@H]2C(=O)O
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6EV0_1_k12
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P15121
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