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
s482
Q3Z1Z3
[CH1][Branch2][Ring1][P][CH0][=CH1][CH0][Branch1][N][SH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring2][Ring1][Ring1][CH0][=CH0][Branch2][Ring2][#Branch1][NH0][Branch2][Ring1][=C][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][N...
COc1ccccc1C1CCN(C[C@H](O)CN2NC(c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)C3=C2CCNC3)CC1
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ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEIL
5QBX_1_k12
1
-8.9
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225936
B8G5D6
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGMINDWHHVHLAGLARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDL...
3L5M_1_k12
0
-4.1
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40510335
Q70LL3
[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][N@@+1][Ring2][Ring1][C][Branch1][C][H][H]
CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O
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5G5K_1_k12
2
-5.9
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Q08638
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174
Q92835
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PYH_2_k12
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753
P00396
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5F2F_1_k12
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8117
Q9UPU9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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IPTTENLYFQSMFRDQVGVLAGWFKGWNECEQTVALLSLLKRVSQTQARFLQLCLEHSLADCAELHVLEREANSPGIINQWQQESKDKVISLLLTHLPLLKPGNLDAKVEYMKLLPKILAHSIEHNQHIEESRQLLSYALIHPATSLEDRSALAMWLNHLEDRTSLYFQSMFRDQVGVLAGWFKGWNECEQTVALLSLLKRVSQTQARFLQLCLEHSLADCAELHVLEREANSPGIINQWQQESKDKVISLLLTHLPLLKPGNLDAKVEYMKLLPKILAHSIEHNQHIEESRQLLSYALIHPATSLEDRSALAMWLNHL
8OIK_1_k12
0
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174
Q52424
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6H26_1_k12
0
-2.3
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445318
Q8DIQ1
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3UVP_1_k12
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444279
O66440
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7PRC_1_k12
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s124
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174
P06010
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MEX_1_k12
0
-2.2
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449104
C5D4J5
[C@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
O=C(O)CC[C@@H](O)[C@H](O)CO
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6GT8_1_k12
2
-5.1
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s719
P29473
[CH3][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][CH2][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch1][#Branch1][NH0][Ring2][Ring1][Ring1][Ring1][=C][SH0][CH1][=CH1][Ring1][=Branch1]
CC1NNC2CN[C@H](c3ccccc3)c3ccsc3N12
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4C67_2_k12
1
-8.3
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5232593
Q89YS5
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Q94C74
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8JT0_1_k12
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985
Q9JMI7
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7DZH_1_k12
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753
P0C0Y8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QCNVPLGMESGRIANEQISASSTYSDGRWTPQQSRLHGDDNGWTPNLDSNKEYLQVDLRFLTMLTAIATQGAISRETQNGYYVKSYKLEVSTNGEDWMVYRHGKNHKVFQANNDATEVVLNKLHAPLLTRFVRIRPQTWHSGIALRLELFGCRVTDAPCSNMLGMLSGLIADSQISASSTQEYLWSPSAARLVSSRSGWFPRIPQAQPGEEWLQVDLGTPKTVKGVIIQGARARAFVRKFKVSYSLNGKDWEYIQDPRTQQPKLFEGNMHYDTPDIRRFDPIPAQYVRVYPERWSPAGIGMRLEVLGCDWTSIIRR
4QDQ_1_k12
0
-3.2
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679
P95867
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RW2_1_k12
0
-2.7
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79025
P03437
[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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STATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGIHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
2YPG_7_k12
0
-3.6
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s407
P0DTC1
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C[C@@H]1ONC(c2ccccc2)=C1C(=O)O
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5RSQ_1_k12
2
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174
Q9X0Z6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6F0P_2_k12
0
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753
P81402
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GMI_1_k12
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174
P05091
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3N82_1_k12
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s486
P51106
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8FEM_1_k12
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439276
P00929
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O=P(O)(O)OC[C@@H](O)CO
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ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA
2J9X_3_k12
2
-6.1
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s726
P16009
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][C@H1][Branch1][Branch2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][NH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring2][Ring1][C][Ring1][#Branch1]
CCN(CC)[C@H]1C=C(C)NC2NCNN21
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5RK4_1_k12
2
-6.4
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174
A5A6K4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NP8_2_k12
0
-2.1
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s701
P23457
[OH0][=CH0][Branch2][Branch1][Branch1][NH0][Branch2][Ring1][#C][C@@H1][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH...
CC(C)(C)c1ccc(N(C(=O)C2=CNCN2)[C@@H](C(=O)NC2CCCCC2)C2=CNCC=C2)cc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQSGFRKMAFPSGKVE...
8P57_1_k12
1
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445184
B4RNT1
[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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1LYB_1_k12
0
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79025
P9WPA7
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4EEA_1_k12
0
-4.8
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s553
P0C0Y8
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CN1CN(C)C2NC(N)NC(O)=C21
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1JSZ_1_k12
2
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753
Q02127
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3T0M_1_k12
0
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13847
Q9CKB0
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOC
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4IMF_1_k12
0
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8094
P93025
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
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7Q35_2_k12
0
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445528
Q94521
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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5GI8_1_k12
0
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8200
P08120
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8TXN_5_k12
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2PL5_1_k12
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5288834
P0C024
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5EA1_2_k12
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753
Q9H2K2
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OCC(O)CO
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8D7L_1_k12
0
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137614
P11838
[CH2][Branch1][#Branch1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
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s537
P42330
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2JLG_1_k12
1
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753
Q8YC99
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EVQ_2_k12
0
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s299
P00374
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LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFHPVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAIVGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDSEHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNASVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIHPNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQLGSLKFLAPDLDKFACLKLA...
4ZQG_1_k12
1
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s223
390516
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1U3C_1_k12
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445395
Q5DRA3
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6JMD_1_k12
1
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31291
P06971
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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1QFF_3_k12
0
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s55
P15090
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CC[C@H](CO)NC1NC2=C(NCN2C(C)C)C(NCc2ccccc2)N1
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1YGK_1_k12
1
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s872
P00735
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3PMA_3_k12
0
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8117
P15090
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OCCOCCO
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7QJS_1_k12
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s29
O81395
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3HJ3_1_k12
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22569997
Q3IWB0
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Cc1ccc(CNC(=O)CNc2ccccc2)cc1
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7SNW_1_k12
1
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439709
Q04957
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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1UA0_3_k12
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79734
Q1XA76
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCO
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4NTY_1_k12
0
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57496888
P0C0Y9
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7XMB_5_k12
1
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P12864
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2DDA_1_k12
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s657
Q8DIF8
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3O9L_1_k12
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90655273
P07062
[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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2DCF_3_k12
0
-3.3
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753
P05413
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OBF_1_k12
0
-3.5
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753
P19491
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L3G_1_k12
0
-2.7
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s87
P08709
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7R38_2_k12
1
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174
603794
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XED_1_k12
0
-2.2
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162639627
P9WQD9
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7QHG_2_k12
1
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s512
P9WQA9
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NC1=C2NCN([C@H]3O[C@H](CO[P@](=O)(O)OP(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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1UZN_1_k12
1
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176
Q7T6D2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4HFH_3_k12
0
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17472
Q56078
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OCCOCCOCCOCCOCCOCCO
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2VKO_1_k12
0
-4.8
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444205
P0DOX7
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6LKN_1_k12
0
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9854489
P04150
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3CLD_1_k12
1
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447053
Q9LMU0
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7KBK_4_k12
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s181
P0A9B5
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NC1=C2C(I)=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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3IQ7_2_k12
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90655273
Q04771
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OS(O)(O)CCN1CCOCC1
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3SJL_3_k12
0
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s112
Q9X6U2
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3W8D_2_k12
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s51
P9WGQ7
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7TWU_2_k12
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8117
P47122
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7LVB_2_k12
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753
P11609
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdTfQfVkEeQkSpPdQqSeLdVeVeRaQaGqEaNkCdVkLiQkCiNaYgSpVdTpPpDfNqHkLkRwWkFwKwQaDaTvGpKgGdLtVdStLqTdVmLfVgDdQcKwDdKwTdSdNdGvRqYwSiAkTtLaDhKnDvArKrHmSmTmLiHmIgTgArTdLdLqDvDsTqAtTwYmIkCmVwVtGwDnRdGpSdApLvGtRdLiHgFiGyApGtTyQgLyIgVyIfPyDdIqQdNdPaDaPwAeVkYdQwLdRaDdSpKpSpSrDpKfSiVkCiLkFtTkDrFhDhSpQvTwNfVqSdQaSdKpDdSpDqVkYgIkTdDg...
KTQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLVDQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGRLHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKDFACANAFNNSIIPEDTFFPSAAVTQSPRNKVAVTGGKVTLSCNQTNNHNNMYWYRQDTGHGLRLIHYSYGAGSTEKGDIPDGYKASRPSQENFSLILELATPSQTSVYFCASGDEGYTQYFGPGTRLLVLEDLRNVT...
6MJI_1_k12
0
-3.9
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259994
P39900
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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VWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I2Z_1_k12
0
-3.3
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753
A0QUZ2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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444205
O95696
[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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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPNNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
5NZE_2_k12
0
-3.9
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867
P24941
[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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6TP0_3_k12
0
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753
Q02127
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLSYRHSFHAGNHADVLKHTVQSLIIESLKEKDKPFLYLDTHAGAGRYQLGSEHAERTGEYLEGIARIWQQDDLPAELEAYINVVKHFNRSGQLRYYPGSPLIARLLLREQDSLQLTELHPSDYPLLRSEFQKDSRARVEKADGFQQLKAKLPPVSRRGLILIDPPYEMKTDYQAVVSGIAEGYKRFATGIYALWYPVVLRQQIKRMIHDLEATGIRKILQIELAVLPDSDRRGMTASGMIVINPPWKLEQQMNNVLPWLHSKLVPAGTGHATVSWIVPELSYRHSFHAGNHADVLKHTVQSLIIESLKEKDKPFLYLDT...
4BLV_4_k12
0
-3.5
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8117
J9VS02
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6R5H_1_k12
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s618
P56581
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2XY7_1_k12
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174
Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6V79_1_k12
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54294271
P28720
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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5WB2_1_k12
2
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176
Q51956
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6PCA_2_k12
0
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174
P21836
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PLGSMKDYDELLKYYELHETIGTGAKVKLACHILTGEMVAIKIMDKNTSDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKPGSLAYAAPELIQGGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLRLS
6GVX_2_k12
0
-2.3
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8200
Q38946
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKFIIEAANHPTDPDAD...
8S39_3_k12
0
-4.1
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162679640
P18031
[NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][C][H][CH2][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0]
NC(=O)[C@@H](N)CCCNC(=O)CCCCCCCCCc1ccccc1
CdHlLlSvDlMlLlQvQlLlHvSlVlNlAvSlKvPlSaEpRdGpLaVfRpQpEvEvAqEfDdPlAlCpIfPaIqFkWdVwSfKdWkVdDaYpSqDvKpYfGaLiGkYtQaLiClDqNrSkViGkVgLqFgNnDqSrTkRiLwItLgYdNpDvGrDwSwLiQwYiIaEdRnDvGgTdEiSdYiLdTtVpSvSdHdPdNpSvLcMpKvKvIvTvLvLnKvYvFsRsNvYcMpSvEpHpLdLgKtAqGcApNvIdTdPhRhEdGdDdEpLpAdRdLdPwYdLfRnTdWwFdRdTdRpSfAwIiIwLtHaLiSpNqGgSwViQk...
CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSPLAST
7MX1_2_k12
2
-6.2
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s757
P0AGD7
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][#Branch2][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][Branch2][OH0][CH2][C@@H1][CH2][CH2][Ring1][Ring1][CH1][=CH1][Ring1][#C][=CH1][CH1][Ring2][Ring1][=...
CC1=C2C=CC(c3ccc(OCC4CC4)c(CN)c3)=CC2NC(N)=C1
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6PP1_1_k12
1
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