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
P36897
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdGdTqIpApRvTqIkVdLfQdEaSwIpGaKaGdRvFfGfEtVwWtRwGiKaWhRpGnEaEtVkAiVkKtIkFhSfSpRvEcEvRvSlWlFvRlEqAqEvIvYlQpTfVqMpLlRdHdEpNqIaLwGaFwIdAdAwDdNwKdDdNpGpTpWgTiQiLtWmLtViStDhYdHaEpHcGaSfLlFlDsYvLlNqRvYaTfVaTaVlElGlMlIlKqLaAlLlSsTnAlSvGsLlAlHsLqHqMdEwIaVdGdTpQrGtKgPfArIkAfHqRlDaLdKaSrKnNqIwLtVaKhKpNvGsTyCiChIgAgDpLrGsLlAmVwRt...
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI
5QIM_1_k12
0
-2.6
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753
P0C6V5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGaIaKdKfMdVaAaPdScSvAlVqElQlCfVkVkSwVkVaHaGvNpTaQtLaNiGwLgWaLaNfDqYkVtLkCfPfRlHcIsLlGpKfYdTdGdEvQvWsRvDvAsLqIvNpAdNdNqFqDrFiHwImLdYrKvGnMhEtLwQgVfVdGdRwEdLdVqGaArLiLiKiLtKgVtSdMdVtNrApNsThPkKqYeKeFfAdKaAdRdIaGlDdNkFwSkIwAqCfAdYaNnGrHgVrSpGdLmYgTiVwTgLqRfEpNqGrTkLtKqGdSdFhMdSrGrSrCfGnStVwGtYwNdVqTdNpErGgViEyFtVhYwMtHf...
AGIKKMVAPSSAVEQCVVSVVHGNTQLNGLWLNDYVLCPRHILGKYTGEQWRDALINANNFDFHILYKGMELQVVGRELVGALLKLKVSMVNANTPKYKFAKARIGDNFSIACAYNGHVSGLYTVTLRENGTLKGSFMSGSCGSVGYNVTNEGVEFVYMHHLELPGCVHGGSDLHGIFYGGYVDEEVLQRIPPAPANSRNIVAWLYAAVYNNCDWFVKKQVMSVEDFNEWASGYGFTKFEYHLAFDVFSAATGVSVEQMLAAIKELADGWNYAPVLGSFHLDDEYSPEMIMQQTSGIVL
8E7N_1_k12
0
-3.7
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445184
P36911
[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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AYLRDGKSNLVSKVVELHGETYATTVKMGLSKTPNTATSAKVKIDAAYLETYNKAHNTDFALYPQDLVTFANEGILTVNANTKSAEVEMTIRAGEGLQEDKTYAIPVAISDQSSDITIKDEDAKHCIYLVKDMRNAGDAYKGEGVMQGYLFFEVNDVNPLNTLSFQLENGKLLWDVVVLFAANINYDAEAGRPRVQCNPNVQYLLDNNETLLQPLRRRGVKVLLGLLGNHDITGLAQLSEQGAKDFAREVAQYCKAYNLDGVNYDDEYSNSPDLSNPSLTNPSTAAAARLCYETKQAMPDKLVTVFDWGQMYGVATVDGV...
6T8K_1_k12
0
-4.4
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679
P9WNM5
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7H2T_1_k12
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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s580
P47811
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CC1NC2=C(C=CNC2)N1c1ccc(Cn2c(=O)sc3ccccc32)cc1
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1TV6_1_k12
1
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174
P41345
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HUZ_3_k12
0
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s26
Q83SQ9
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NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C([C@@H](N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)[C@@H]2NCN1
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HDANIRVAIAGAGGRMGRQLIQAALALEGVQLGAALEREGSSLLGSDAGELAGAGKTGVTVQSSLDAVKDDFDVFIDFTRPEGTLNHLAFCRQHGKGMVIGTTGFDEAGKQAIRDAAADIAIVFAANFSVGVNVMLKLLEKAAKVMGDYTDIEIIEAHHRHKVDAPSGTALAMGEAIAHALDKDLKDCAVYSREGHTGERVPGTIGFATVRAGDIVGEHTAMFADIGERLEITHKASSRMTFANGAVRSALWLSGKESGLFDMRDVLDLNNL
1DIH_1_k12
1
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671267
Q50LG9
[NH0][Branch1][=N][CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=OH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][=CH1][Ring1][=Branch2]
CC(=O)c1cccc(NC(=O)N2CCOCC2)c1
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MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
5RHS_1_k12
2
-5.2
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92332561
H3ZPL1
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][...
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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QNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWL...
2GN8_2_k12
1
-8.1
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685077
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s499
P18031
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5E4A_1_k12
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311
P54635
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1Y1K_1_k12
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s262
P05979
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7JV0_2_k12
1
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753
Q5SHZ3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4TU4_2_k12
0
-2.7
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s81
P39643
[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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6L1O_3_k12
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P00748
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22956467
P0DOX7
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NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
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1RKW_1_k12
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753
P23793
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OUH_1_k12
0
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24139
Q0QF01
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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2ZUV_2_k12
2
-5.6
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445184
P01861
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6WIB_2_k12
0
-3.1
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134814222
P14769
[CH2][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][H][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][OH0][CH3]
COCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
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6AWH_1_k12
1
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6503
Q91VE3
[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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6AHS_2_k12
0
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440735
Q8IL11
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][CH0][=Branch1][=Branch1][=CH0][Ring1][Branch2][OH0][H][CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][OH0][Ring2][Ring1][Ring2]
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
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8B3C_1_k12
1
-10.3
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174
P19096
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RMU_1_k12
0
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s344
P25321
[NH0][Branch2][Ring1][=Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][Ring1][O][Ring1][#Branch1][CH2][CH2][CH2][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][Ring2][Ring1][N]
O=S(=O)(C1=CC=CC2=CNC=CC21)N1CCCN(Cc2ccccc2)CC1
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6I2B_2_k12
1
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444205
P04746
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3BAK_1_k12
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6PC0_1_k12
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8200
Q9UNA4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
7WPW_3_k12
0
-2.2
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETS
5PXN_2_k12
0
-2.1
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447053
P02638
[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
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PFLALSSPPRTGLPVSPDLSQPHSVTLTCSAASPYQWQWRRNGTLLNTHTRFSITPSTTHSSSLVISGLRYSDAGDYMCTVEYTPVTGTIHLELPLIVEVDSSGLVVREGSEVIVLTCEVYGYPRDSSPPMWSSPGRNLESGRFNITPRYTGTLSNGSVSSSDKVALSQLTIFNITVADEGEYKCSVDGESASFRVDLG
8QPX_5_k12
0
-3.5
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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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5NOU_2_k12
0
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753
Q99MN1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ELN_3_k12
0
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s669
P22069
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Cc1cc2c(cc1I)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2
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GPLLVWHRGDLRLHDHPALLEALARGPVVGLVVLDPNNLKTTPRRRAWFLENVRALREAYRARGGALWVLEGLPWEKVPEAARRLKAKAVYALTSHTPYGRYRDGRVREALPVPLHLLPAPHLLPPDLPRAYRVYTPFSRLYRGAAPPLPPPEALPKGPEEGEIPREDPGLPLPEPGEEAALAGLRAFLEAKLPRYAEERDRLDGEGGSRLSPYFALGVLSPRLAAWEAERRGGEGARKWVAELLWRDFSYHLLYHFPWMAERPLDPRFQAFPWQEDEALFQAWYEGKTGVPLVDAAMRELHATGFLSNRARMNAAQFAV...
2J08_2_k12
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753
Q9H9B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VSF_1_k12
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8172
P0A1F6
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8EA8_1_k12
0
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8117
P17752
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5DDD_2_k12
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6V9N_1_k12
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12000813
P26140
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4JTV_3_k12
2
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s578
Q9Y5Y6
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8G1V_1_k12
1
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s74
P16213
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5JSC_1_k12
1
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s629
P9WNH5
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C[C@H](C=CC(=O)C(=O)O)C(=O)CCc1ccccc1Cl
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LTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNALGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLG
2WUE_2_k12
1
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445395
P22756
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2XOD_1_k12
1
-9.7
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55300053
B9JK80
[C@@][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
C[C@](O)(CO)C(=O)O
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TELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIERRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKSLSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRFSFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKRVNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQGTIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWTDRLSSGGETSTSGADNLKTF...
5UI9_2_k12
0
-4.8
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s670
Q5R997
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CCS(=O)(=O)c1ccc(CC(=O)NC2NC(c3cccc(Cl)c3)=C(C(=O)c3ccccc3Cl)S2)cc1
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5NU1_1_k12
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444205
P27616
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6RUS_4_k12
0
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134202
Q26710
[CH3][CH0][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#C][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][=Branch1][ClH0]
CC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
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5ZDQ_1_k12
1
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176
Q02127
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8A3H_3_k12
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3776
361259
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2RA6_2_k12
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8117
P39900
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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9DR5_5_k12
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753
O60704
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7DUX_1_k12
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63062
Q5RAM2
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CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
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1VJB_1_k12
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51
P05979
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O=C(O)CCC(=O)C(=O)O
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VAVERVESLAKSGIISIPKEYIRPKEELESINDVFLEEKKEDGPQVPTIDLKNIESDDEKIRENCIEELKKASLDWGVMHLINHGIPADLMERVKKAGEEFFSLSVEEKEKYANDQATGKIQGYGSKLANNASGQLEWEDYFFHLAYPEEKRDLSIWPKTPSDYIEATSEYAKCLRLLATKVFKALSVGLGLEPDRLEKEVGGLEELLLQMKINYYPKCPQPELALGVEAHTDVSALTFILHNMVPGLQLFYEGKWVTAKCVPDSIVMHIGDTLEILSNGKYKSILHRGLVNKEKVRISWAVFCEPPKDKIVLKPLPEMV...
1GP4_2_k12
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679
P0A2K1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
EdRlYlEvNvLlFlAvQvLcNvDvRlRpEfGfAfFeVePeFeVaTeLaGqDvPlGhInEvQlSsLlKvIlIvDvTlLlIvDvAlGgAhDqAaLyEeLyGeVyPqFdSpDpPpLvAqDaGdPdTlIvQvNvArNsLvRnAsFvAvAnGvVdTdPpAvQsCsFlEvMsLlAlLvIsRcEvKvHpPvTrIhPaIyGeLyLeMaYaAvNcLvVcFpNvNvGhIvDlAvFsYlAlRsCcElQvVsGpVhDaSeVyLeVhAvDpVaPaVlEvErScApPrFnRlQvAsAnLvRvHsNnIhAwPyIeFhIeCdPePpNpAdDdDlDv...
ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRATTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPT...
2J9X_1_k12
0
-2.2
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753
P34047
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdRqIkGfEwMdKwRdVdTdKpEfTkNtVkStVkKiIkNaLlDqGaTqGqVaAqDaNeSdSlGvIdPvFvLvDsHvMlLvDsQlLlAsSnHlGlLvFmDrViHhVmKdAmTdGgDpTcHvIvDpDcHqHvTsNlElDvVrAlLlArIvGlTqArLlLqQsAsLcGpDpRvKpGqIfNqRqFwGfNwFdSwAfPdLdDpEfAkLiVkHiVkSiLkDgLlSpGlRaPfHdLeGaYeDaLdNdIqPpTdQqRdVdGpKrYdDgTvQvLsVlEvHsFsFnQnSsLsVsNvTsSnGsMmThLmHyImRhQiFpSgGdTdNhSnHs...
ARIGEMKRVTKETNVSVKINLDGTGVADNSSGIPFLDHMLDQLASHGLFDVHVKATGDTHIDDHHTNEDVALAIGTALLQALGDRKGINRFGNFSAPLDEALVHVSLDLSGRPHLGYDLNIPTQRVGKYDTQLVEHFFQSLVNTSGMTLHIRQFSGTNSHHIIEATFKAFARALRQATEYDTRARIGEMKRVTKETNVSVKINLDGTGVADNSSGIPFLDHMLDQLASHGLFDVHVKATGDTHIDDHHTNEDVALAIGTALLQALGDRKGINRFGNFSAPLDEALVHVSLDLSGRPHLGYDLNIPTQRVGKYDTQLVEHF...
8QAX_2_k12
0
-3.5
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6503
P0CB53
[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
MdTfRkLfTkVeAkLeSwGeDeCaMlVdTaRdGpGcLlIqTpSpDpPpAlAsEvRvLqRlDvLvLlRqGpTgDpFaAyVeTyNeLdEqVaVqPaSaDpGvRdGaHaPfVdHdNdAvVvGqGvGaCaLrIyAhDhSnAcVvLvDvEvVcTvAsAsGrFhSaVeLyGeCyAaNdNaHhAcMcDrLrGhTqErGsVvLvGsTrMvDvLsLcRvAvRvGvIgPhYyAeGfIwGdAqDaLqTcGrArRlRaPwVtYwAdDaRdPpGrGwSiLeAtLeLhSeCeTeAqTdFyLdPpGpQqEhAwAhDcPdSdPpEpLgPhGiRtPt...
MTRLTVALSGDCMVTRGGLITSDPAAERLRDLLRGTDFAVTNLEVVPSDGRGHPVHNAVGGGCLIADSAVLDEVTAAGFSVLGCANNHAMDLGTEGVLGTMDLLRARGIPYAGIGADLTGARRPVYADRPGGSLALLSCTATFLPGQEAADPSPELPGRPGLNPLRHTATMQVTADQMDVLRTIDAETGLRARRAEARALLGVDPALLDRLALFGTRFRTADAPGFTTECDPRDLDEIARWVGEARLRADLVVVSVHSHEPGPTPETPGEFLRVFAHRMIDEGAHAVVGHGPHFLRGVELYRNKPIFYSLGNIVSQIELT...
8GQ9_2_k12
0
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4EDP_1_k12
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2782688
P79800
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5QAF_1_k12
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88021543
221038
[NH0][Branch1][C][H][CH2][CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][=Branch2]
O=CC1=CC=CNC1
LdAvAvAvLvAvQvAvLd
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8GK1_2_k12
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s674
P01857
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9DT8_1_k12
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8200
P36837
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
EdPaFaLeIeGeVeSaGeGaTaAqSlGaKlSvSvVlClAvKvIlVcQvLvLlGvQqNvEvVdDdYqRqQpKrQqVeVeIeLdSeQqDvSlFfYfRdVqLdTdSpEvQlKlAvKcAvLvKvGvQrFrNfFcDlHaPpDnArFgDpNvEvLvIlLlKvTqLlKvEcIlTvEvGqKhTwVdQwIgPfVhYaDdFsVpSsHsSdRtKdEpEdTtVdTiVhYgPnAhDnVyVyLyFyEyGyIlLqAqFqYqSdQvEsVsRvDvLsFhQpMaKyLeFyVsDyTeDdApDvTvRsLlSvRsRqVqLvRcDcIcSpEvRvGvRdDdLn...
EPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILN
7SQL_3_k12
0
-4.3
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s672
P0A444
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Ring1][S][C@@H1][CH2][CH2][Ring1][Ring1]
O=C(O)C1=CNN(c2ccccc2)[C@@H]1C1CC1
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GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
6ZEX_2_k12
2
-6.9
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s967
P25321
[OH0][=S@][=Branch1][C][=OH0][Branch1][P][NH0][CH2][CH2][CH2][N@+1][Branch1][C][H][Branch1][C][H][CH2][C@H1][Ring1][=Branch2][CH3][CH0][=CH1][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][Ring1][O][Ring1][#Branch1]
C[C@@H]1C[NH2+]CCCN1S(=O)(=O)C1=CC=CC2=CNC=CC21
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
5M71_1_k12
1
-8.6
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176
P97438
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8BTM_2_k12
0
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s827
P12238
[CH2][Branch2][Ring1][O][CH0][Branch1][C][CH3][=CH1][CH2][CH2][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH0][=CH1][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Branch1][C][CH3][CH0][Ring1][=Branch...
CC(=CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)CCC[C@H](C)CCC1=CC(=O)C(C)=C(C)C1=O
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GTTGERPFSDIITSVRYWVIHSITIPALFIAGWLFVSTGLAYDVFGTPRPDSYYAQEQRSIPLVTDRFEAKQQVETFLEQLKVSYPIFTVRWVAVHTLAVPTIFFLGAIAAMQFIQRRIPLWIVATVAGMGVIVIVGLFFYGAYAGLGSSL
4TNK_1_k12
1
-7.4
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444205
B3VBK9
[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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4B9H_1_k12
0
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176960
Q1J1J3
[OH0][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][OH0][H]
O=CCOCCO
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3JQM_5_k12
0
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753
P50120
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6VID_2_k12
0
-2.6
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17472
P12821
[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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4BXK_6_k12
0
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753
O14791
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SIFIEDAIKYFKEKVSTQNLLLLLTDNEAWNGFVAAAELPRNEADELRKALDNLARQMIMKDKNWHDKGQQYRNWFL
7LF7_1_k12
0
-2.4
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s17
Q60318
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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RTRSIGLVIPDLENTSYTRIANYLERQARQRGYQLLIACSEDQPDNEMRCIEHLLQRQVDAIIVSTSLPPEHPFYQRWANDPFPIVALDRALDREHFTSVVGADQDDAEMLAEELRKFPAETVLYLGALPELSVSFLREQGFRTAWKDDPREVHFLYANSYEREAAAQLFEKWLETHPMPQALFTTSFALLQGVMDVTLRRDGKLPSDLAIATFGDNELLDFLQCPVLAVAQRHRDVAERVLEIVLASLDEPRKPKPGLTRIKRNLYRRGVLSRRTRSIGLVIPDLENTSYTRIANYLERQARQRGYQLLIACSEDQPDN...
8JFF_1_k12
2
-5.7
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222656
Q04957
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C[C@H](O)C(=O)O
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TCDDYYYGFGCNKFCRPRDDFFGHYACDQNGNKTCMEGWMGPECNRAICRQGCSPKHGSCKLPGDCRCQYGWQGLYCDKCIPHPGCVHGICNEPWQCLCETNWGGQLCDKDLNYCGTHQPCLNGGTCSNTGPDKYQCSCPEGYSGPNCEI
2VJ2_1_k12
0
-2.7
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679
Q9I685
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
3G32_2_k12
0
-2.6
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s704
O95819
[CH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][=CH1][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][O][CH1][=CH1][Ring2][Ring1][=Branch1]
NC1=C2C=C(c3cccc(Cl)c3)C=CC2NCN1
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SSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEIKLEINMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGRNTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR
4OBO_1_k12
1
-8.6
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679
P00636
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GS4_1_k12
0
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446996
Q02834
[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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GEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIGAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHVYSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAVGVGMDENKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGPVTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIRMSCDDGQTWPVSKVFQPG...
1W8O_1_k12
0
-4.4
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s690
B4RNT1
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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HSEMTPREIVSELDKHIIGQDNAKRSVAIALRNRWRRMQLNEELRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDAAVKMVRVQAIEKNRYRAEELAEERILDVLIPPAKNNWGQTEQQQEPSAARQAFRKKLREGQLDDKEIEKQKARKLKIKDAMKLLIEEEAAKLVNPEELKQDAIDAVEQHGIVFIDEIDKICKRGESSGPDVSREGVQRDLLPLVEGCTVSTKHGMVKTDHILFIASGAFQIAKPSDLIPELQGRLPIRVELQALTTSDFERILTEPNASITVQY...
1HT1_1_k12
1
-9
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8117
Q96DC9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3ET4_1_k12
0
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s80
P02945
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7YEJ_1_k12
1
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753
Q9HIW7
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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SLIFLDYDGTLVPIIMNPEESYADAGLLSLISDLKERFDTYIVTGRSPEEISRFLPLDINMICYHGACSKINGQIVYNNGSDRFLGVFDRIYEDTRSWVSDFPGLRIYRKNLAVLYHLGLMGADMKPKLRSRIEEIARIFGVETYYGKMIIELRVPGVNKGSAIRSVRGERPAIIAGDDATDEAAFEANDDALTIKVGEGETHAKFHVADYIEMRKILKFIEMLGVQKK
1U02_1_k12
0
-4.4
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s778
P29768
[NH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH0][Branch1][C][BrH0][=CH1][NH0][Ring1][#Branch2][H]
COCCN1CC(Br)=CN1
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5RJN_1_k12
2
-5.2
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174
O33513
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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VLIFHGKPVHGAIFDMDGTMFDTERLRFQTLQQASQELIGQEFSHEYLMQCLGLSATTAEKLAQRLYGVDVPYKEIRKRADEMELEHIRKHGVPIKKGLVQVLERLRKSGLRMAVATSSRRAIAEEYLINANVYKFFDVITCGDEVEQGKPHPEIFLKAASQLHLDANQCLMFEDSENGLTSAHTSKGLTILLKDIKEPNDEMLEKAHFYYDQMYDFLTDLDQFIPVMDMPEMQEPFPQSLNQLTVGIHGFGAIGGGYIAQILSHWDGYTKPKRIIASTRNSLFREAVNAFGTYSIRYGQFSYDERIENMSIVDSDNEQQ...
7OCQ_2_k12
0
-2.6
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s145
P19549
[C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Ring2][Ring1][=N][OH0][CH2][CH2][CH2][CH2]...
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IDHDTLIDAGGYVQKLKLYPYFDAAHYVLTCLSVRHDLGPDAISFSRKHPFSCWLSCMLMSFAGSFLSCFLLGEPIISPLKQHADILLGSIVWYLVFYSPFDVVFRLATWFPVKLGLSVLKEVQRTHKIAAGVKHAVRIYPESYLVQILVGVAKGAGSGVVKIVEQLARGTWHPTNHEILRPSFTTKACVIASIVFTLERHSMYVTAPHDLVYLCVVGFFIYFKLASLCLSVHD
5EIK_2_k12
0
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753
P9WFX9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IP1_1_k12
0
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s520
P55177
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8JSC_1_k12
1
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3033017
Q2G1S8
[C@][Branch1][Ring1][CH2][CH3][Branch1][Branch2][C@H1][Branch1][C][CH3][CH2][CH2][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH0][Ring1][P][=OH0]
CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O
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VSPPPPIADEPLTVNTGIYLIESYSLDDCAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNCPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
5L4E_1_k12
2
-6.4
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54294271
P01861
[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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LQLFPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSSMAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLTITALSVERYFAICFPLRATKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHWDTNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRRDQNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGSLEIAQISQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGFGTTMADLEDNWETLNDNLKVIEKADNAAQVKDAL...
7F83_1_k12
2
-5.5
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8117
Q9PPB4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVKEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGF
4R53_4_k12
0
-2.7
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4JVQ_2_k12
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284
B6ZK72
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7QK0_2_k12
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s30
P0DOX7
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CCC(CC)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1
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3O9F_2_k12
1
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176
P00742
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2HQK_2_k12
0
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