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
Q8JSZ3
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6VKF_1_k12
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NC(=O)OP(=O)(O)O
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8117
P63086
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4GT3_2_k12
0
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s733
O33819
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][C][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][CH0][=Branch1][Branch1][=CH1][Ring2][Ring1][C][CH1][=CH1][CH1][=CH1][Ring1][#Branch1]
O=C(CC1=c2ccccc2=CNC1)Nc1ccccc1
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5RGV_2_k12
2
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447315
P02883
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7VCG_1_k12
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753
Q07422
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MEDLYPSRQNNQPKILKRKDPVIYTDRSKDNQAPITKEQLDSYEKNGFLQIKNFFSEDEVIDMQKAIFELQDSIKDVASDKVIREPESNDIRSIFHVHQDDNYFQDVANDKRILDIVRHLLGSDVYVHQSRINYKPGFKGKEFDWHSDFETWHVEDGMPRMRAISVSIALSDNYSFNGPLMLIPGSHNYFVSCVGVPDEESLRELTRIGGGISVPTGKAGSVTLFESNTMHGSTSNITPYPRNNLFMVYNSVKNRLVEPFSGGEKRPEYIAVREKQPVY
3EMR_1_k12
0
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753
B8NJH3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAETVAAIKTLIQQLAQSTDQFGRAEINDALRELQYSLETPFDTVMRMSLDTAQVAVARIGSDLGLFKHLSQCASPQSAEELADHLGCGRELMSRLLRYMASVRMVQQTDDIKYISSNITQTLAVPGLEAGMRHAFENLWPVLMALPDFLAERKYPDIVDAKDTAFQKAFNTDQDCFHWLATQPTRIANFKVLLTDERTPNFLSTFPLEKELGSWSAEPEKALFVDIGGGMGHACIRLREKYPNQPGRVILQDLPPVLQAAQATLPLSGIESMPHNFHTPQPVQGAKFYFLRLILRDFPDHQALEILQNIVPAMDAESR...
6IX7_2_k12
0
-3.7
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284
P9WPP3
[CH1][=Branch1][C][=OH0][OH0][H]
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7G81_2_k12
0
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444205
Q92835
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4B16_1_k12
0
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62551
P00918
[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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7JZJ_1_k12
0
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78225628
813855
[CH2][Branch1][=N][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
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3WXP_2_k12
0
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6581
P06010
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH1][=CH2][OH0][H]
C=CC(=O)O
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6LTA_1_k12
0
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447053
Q02750
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2WIJ_2_k12
0
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s138
Q9NS75
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2GRU_2_k12
1
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8117
P0DOX8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5AP9_1_k12
0
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444205
P06276
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6I0B_1_k12
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444205
Q8ZWV0
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2E1S_1_k12
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1645
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8AKF_4_k12
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2VS8_1_k12
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284
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4ACY_2_k12
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5SU8_1_k12
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174
P16201
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CPY_1_k12
0
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174
P0A988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VFV_5_k12
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753
Q9A1S2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2B60_1_k12
0
-3.4
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1567
Q60737
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLMLEHHHHHGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEEL...
7WSZ_3_k12
0
-2.2
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5288834
Q96XE0
[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
MdLfKaKfKlQaLeTaVeLaDqLdHaPqGlApGqKvTqRqRpVvLvPlEvIvVlRvEvAcIvKvKvRvLfRqTeVeIeLaAaPaTdRlVvVvAvAvEvMnEcEvAsLnRpGpLpPqVeRaYeMpTdTpAsVdNdVdTdHhSpGpTpEgIsVyDyLyMyChHlAqTvFvTlSlRcLlLlQdPpIdRdVdPdNqYtNqLeNyIeMyDeElAlHvFdTlDfPlSsSsIqAlAsRqGlYqIvSnTvRcVsEvMvGrEnAhAyAyIyFyMyTyAnTaPpPqGpTdRdDaAlFaPdDdSeNlSaPaIeMaDeTaEeVdEaVdPdEq...
MLKKKQLTVLDLHPGAGKTRRVLPEIVREAIKKRLRTVILAPTRVVAAEMEEALRGLPVRYMTTAVNVTHSGTEIVDLMCHATFTSRLLQPIRVPNYNLNIMDEAHFTDPSSIAARGYISTRVEMGEAAAIFMTATPPGTRDAFPDSNSPIMDTEVEVPERAWSSGFDWVTDHSGKTVWFVPSVRNGNEIAACLTKAGKRVIQLSRKTFETEFQKTKNQEWDFVITTDISEMGANFKADRVIDSRRCLKPVILDGERVILAGPMPVTHASAAQRRGRIGRNPNKPGDEYMYGGGCAETDEGHAHWLEARMLLDNIYLQDG...
7G9U_3_k12
0
-3.8
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5288834
P07872
[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
GdTaFfLdNaLqTaKfPaLeCdEfVfSdSdWwHdIfLdSeKwDaNlAqIvRqIpGlElDpAdHaIaLfVfTwRdElPkYeLkSaCaDaPlQvGgCiRkMiFkAtLkStQqGqTgTgLpRlGdRpHvAlNfGpTaIvHdDqRaSdPqFrRiAfLiIwSiWfEhMtGhQhAgPhShPpYpNtViRdVgEqCgItGaWrSaSkTeSkCyHqDrGrIpSwRiMkSiIkChMwShGdPdNqNqNwAiSkAiVfViWdYiGnGsRhPtVdTdEiIgPiSaWpAaGrNgIdLwRhTfQaEsSyEyCfVdCyHhKnGqIwCtPwVtVk...
GTFLNLTKPLCEVSSWHILSKDNAIRIGEDAHILVTREPYLSCDPQGCRMFALSQGTTLRGRHANGTIHDRSPFRALISWEMGQAPSPYNVRVECIGWSSTSCHDGISRMSICMSGPNNNASAVVWYGGRPVTEIPSWAGNILRTQESECVCHKGICPVVMTDGPANNRAATKIIYFKEGKIQKIEELAGNAQHIEECSCYGAVGVIKCVCRDNWKGANRPVITIDPEMMTHTSKYLCSKILTDTSRPNDPTNGNCDAPITGGSPDPGVKGFAFLDGENSWLGRTISKDSRSGYEMLKVPNAETDTQSGPISHQVIVNNQ...
4QN4_3_k12
0
-4.1
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92109
Q8S0S6
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6KU3_2_k12
1
-11
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707029
O75874
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NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
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4BVH_1_k12
1
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s421
D0VWU3
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4NWD_1_k12
1
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176
P00798
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1BXQ_4_k12
0
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PS6_1_k12
0
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444205
P19549
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444205
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445395
P93025
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8J68_1_k12
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8117
P84751
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6CZA_3_k12
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6U0O_4_k12
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s21
651870
[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
EdRlCaGaGdWwVaKfLfNaTdAdPwVfCkFaSkAqKaGdNpRgPwGrSkFdTqPgSpHdHwGaFaLfKfSkVkKkLkRaHfLdRdGkLwVkTaClQaSvSpTdDcApHqDtSfYqWaGaCgKdNpRdGvFpHnNqYqPgLgNfVkFfVkTaDkKpHvNrKdVgMqFwPaKpTpGqAwTdYfYdLcDdPpYlVcIrKqNlRtFrYtGhVhQpGpYdNhArMhSrPrEmLdVmLtQgHrGpCdNdSdPpSvDrYiIrGdPpDpSiQmLiRtViWhYgGsEcDrLsYsNvTpMsErSpDrNmSgGmKmVtCiAiDtVmFiGt...
ERCGGWVKLNTAPVCFSAKGNRPGSFTPSHHGFLKSVKLRHLRGLVTCQSSTDAHDSYWGCKNRGFHNYPLNVFVTDKHNKVMFPKTGATYYLDPYVIKNRFYGVQGYNAMSPELVLQHGCNSPSDYIGPDSQLRVWYGEDLYNTMESDNSGKVCADVFGYFV
6A56_1_k12
0
-4.1
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8172
Q6P179
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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PGAFPVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIA...
7P7P_7_k12
0
-3.9
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s659
P58154
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVFPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHRHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGGADVAFGTDLLFAASDLPGFVLHVEICEDMFVPMPPSAEAALAGATVLANLSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMIWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELTESFRRIDFALDPPAGDIGLL...
3SYT_2_k12
1
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444205
P22303
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6WVO_1_k12
0
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s494
P9WNX1
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O=C(CCc1c[nH]c2ccccc12)NC1C(C(=O)O)=CNN1c1ccccc1
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6VV8_2_k12
1
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s252
Q6PCN3
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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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4BTJ_1_k12
1
-8.2
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445184
P16996
[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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SQNPISNNNTATLCLGHHAVANGTLVKTISDDQIEVTNATELVQSISMGKICNNSYRILDGRNCTLIDAMLGDPHCDVFQYENWDLFIERSSAFSNCYPYDIPDYASLRSIVASSGTLEFTAEGFTWTGVTQNGRSGACKRGSADSFFSRLNWLTKSGNSYPTLNVTMPNNKNFDKLYIWGIHHPSSNQEQTKLYIQESGRVTVSTKRSQQTIIPNIGSRPWVRGQSGRISIYWTIVKPGDILMINSNGNLVAPRGYFKLKTGKSSVMRSDVPIDICVSECITPNGSISNEKPFQNVNKVTYGKCPKYIRQNTLKLATGM...
4UO1_6_k12
0
-2.7
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753
P72156
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QTRGDKATKILSGTDWQGTRVYDAAGNDLTAENANFIGLAKYDGETGFYEFFDKNTGETRGDEGTFFVTGDGTKRILISRTQNYQAVVDLTEVSKDKFTYKRLGKDKLGNDVEVYVEHIPYHGKKLAFTNGREALTNQTGKIVTNKSGDKILGTTLWNGTKVVDKNGNDVTAANQNFISLAKFDPNTSKYEFFNLQTGETRGDFGYFQVVDNNKIRAHVSIGTNRYGAALELTELNNDRFTYTRMGKDNAGNDIQVFVEHEPYQGTYHPAFTF
4NW4_1_k12
0
-3.3
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174
P41182
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZWZ_2_k12
0
-1.9
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s695
P31074
[CH2][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][C][BrH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][BrH0][=CH0][Ring1][#Branch2][OH0][H][NH0][Branch1][C][H][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][H]
O=C(NNCc1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1
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QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERELQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE
3DP2_2_k12
1
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90655273
P0DTD1
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OS(O)(O)CCN1CCOCC1
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8RV5_2_k12
0
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12268
P95867
[CH3][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][IH0][=CH1][Ring1][#Branch1]
Cc1cccc(I)c1
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7L3D_3_k12
2
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311
Q9ZEU2
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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2QXW_1_k12
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8058
P31224
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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5JMN_2_k12
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3USL_2_k12
0
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s633
P0C0Y9
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COC(C)(C)CCCC(C)CCCC(C)CCC=C(C)CC=CCC(C)CCCC(C)CCCC(C)CCCC(C)C
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2UWS_3_k12
2
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753
P0CK92
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7EWI_1_k12
0
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176
P0DPI1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2W2D_2_k12
0
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174
Q03405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5N38_1_k12
0
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242793
P35270
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][CH1][=CH0][Ring1][=C][BrH0]
CCOC(=O)c1ccc(N)c(Br)c1
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HENLYFQGMEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYD
6I6F_3_k12
2
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s727
P29274
[CH1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH1][NH0][Branch1][=C][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H][NH0][Branch1][C][H][C@H1][Branch1][Branch2][CH0][=CH1][CH1][=CH1][...
NC1NC(NCCc2ccc(O)cc2)NC2N[C@@H](c3ccco3)NN12
DdGdAdPdPpIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQpNdVlTlNcYvFlVvVnSqLlAsAvAlDlInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFdCkAdAqClHlGvClLlFcIsAlCqFvVnLqVlLsTlQlSlSnIlFqSsLlLlAvInAlIvDlRlYlIcAcIlRpIpPvLvRcYnNdGvLpVdTdGpTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIqGsLsTvPlMsLvGpWqNwNqClGvQpPaKdEvGvKqNcHvSvQn...
DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
5K2C_4_k12
1
-9.1
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176
P29255
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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LNSNLDADLYGYRWARDNVGQSGATIYRLYGKPNAPELFLKHGKGSVANDVTDEMVRLNWLTAFMPLPTIKHFIRTPDDAWLLTTAIPGKTAFQVLEEYPDSGENIVDALAVFLRRLHSIPVCNCPFNSDRVFRLAQAQSRMNNGLVDASDFDDERNGWPVEQVWKEMHKLLPFSPDSVVTHGDFSLDNLIFDEGKLIGCIDVGRVGIADRYQDLAILWNCLGEFSPSLQKRLFQKYGIDNPDMNKLQFHLMLDEFF
4GKI_1_k12
0
-2.8
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753
Q941L3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTSSMADIGSTNDALDYYLKSKGFNGLFSQIELSFSASNLRDRDVLSKSDPMVVVYQKEKDATLSEVFRSEVVLNSLAPKWIKKFIVAYHFETVQTLVFRVYDVDTKFQNSREEMLKLDEQQFLGEATCALSEIITKSTRTSTLELKRKDGFAPQAQPHHGKLIIHAEESLASKISTEIVFRCSNLESKDLFSKSDPFLVVSKIVEHGTPIPVSKTEVRKNDLNPIWKPVFLSVQQVGSKDSPVIIECSDFNSNGKHSLIGKVQKSLSDLEKLHLAGQGINFSLPTGAGQNKVLKSQLFVDKFTETVHHTFLEYLASGFE...
6KXK_2_k12
0
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s742
Q9UKU7
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1RX0_4_k12
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s240
P0DTC1
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7LKU_3_k12
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174
Q9H930
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZ4_2_k12
0
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174
O26232
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2PVE_2_k12
0
-2.5
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s63
P30268
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5G2P_1_k12
2
-5.7
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130431785
Q5R6Y2
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Nc1cccc2c1C(=O)N([C@H]1CC(=O)NC1=O)C2=O
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6R0U_2_k12
1
-7.6
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s638
O96013
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O=C(N[C@H](CO)c1ccccc1)c1ccc2[nH]c(O)c([C@H](c3ccccc3)C3NC=CN3)c2c1
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SSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
5ZJW_3_k12
1
-10.7
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261865
P13444
[CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][S][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][OH1][=OH0][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
O=C(O)C(Cc1ccccc1-c1ccccc1)C(=O)O
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5JA7_3_k12
2
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3MVE_1_k12
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441478
Q01782
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8QCL_2_k12
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Q06187
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s608
Q9F663
[CH1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][OH0][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring2]
O=C(O)C1=CC(c2c[nH]c3ccccc23)ON1
QdAvDvSvNlYvLvLlSvKvElYvEvEvLqKqDcVqGqRvNvQaSdCqDvIlAcLvLdPpEvNnRcGvKqNaRpYdNnNpIfLaPfYgDpAvTfRaVqKfLqSdNpVfDdDpDdPrCsSrDgYdIhNrAwSgYaIpPcGfNpNpFgRrRrEqYaIiVfThQaGaPgLdPpGvTcKlDlDvFvWvKsMsVcWvEvQqNqVaHaNeIeVeMeVeTeQdCcVaEdKpGnRrVgKqChDdHpYnWaPdAdDdQqDdSwLdYdYsGdDqLkIiLkQgMwLpSdEwSdVdLdPpEfWwTiIkRtEwFiKwImCdGgEnEvQcLsDp...
QADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARK
8JBN_1_k12
1
-7.7
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154417
Q6J8F6
[OH0][=CH0][Branch2][Ring1][Ring1][OH0][C@H1][CH2][C@@H1][NH0][Branch1][C][CH3][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][CH2][Ring1][=Branch2][C@H1][Branch1][Ring2][CH2][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
SdEvSqFfVfAdPdLlEvKqRfAdEdNpDdVaPaLaGpNpDvVaPaIeIaDeLpQpQdDpHlLvVvVnVlQvQsIlTlKvAcCqQqDaFaGlLkFhQkVyIpNpHlGpLqPdElKvLlMlAvEvTqMvDvVqClKvEvFvFvAvLdPdApEvEqKlEqKvLqQaPvKpGrEhPfAdKeFlEaLpPvLpEaQqKqAwKhLwYhVwEaGaEaQvAhFhLtYaWqKkDiTkLtAkHhGwCqHpPpLdDdEpEvLrVlNvSsWyPrEpKpPpAvTcYnRsEvVsVvAnKsYvSsVvErVvRvKvLsTvMlRvIsLvDqYsIvCc...
SESFVAPLEKRAENDVPLGNDVPIIDLQQDHLVVVQQITKACQDFGLFQVINHGLPEKLMAETMDVCKEFFALPAEEKEKLQPKGEPAKFELPLEQKAKLYVEGEQAFLYWKDTLAHGCHPLDEELVNSWPEKPATYREVVAKYSVEVRKLTMRILDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQNLPGLQQLIEDAKWIAVEPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTNPTRDRVSIATLIGPDYSCTIEPAKELLSQDNPPLYKPYSYAEFGEIYLSDKSDYDAGVK...
8CV8_2_k12
1
-7.9
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449382
P78563
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=Branch2][OH0][C@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][CH2][Ring2][Ring1][Branch2]
CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
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PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALS...
3K3A_1_k12
2
-6.5
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753
Q9QSQ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4NYR_2_k12
0
-3.7
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3776
P03147
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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MDIDPYKEFGATVELLSFLPSDFFPSVRDLLDTAAALYRDALESPEHCSPHHTALRQAILCWGDLMTLATWVGTNLEDPASRDLVVSYVNTNVGLKFRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAARPPNAPILSTL
5GMZ_1_k12
0
-2.3
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176
Q9Y253
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3LV4_1_k12
0
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439710
930367
[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][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
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6RG1_3_k12
2
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31291
P70210
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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8A0U_1_k12
2
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753
Q7JYX0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYADGLCYTDLMAGYYLGAPDEVLQAIADYSAWFMVWDDRHDRDIVHGRAGAWRRLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFSSVYWFHHE...
7KJG_2_k12
0
-3.5
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKV...
7LGS_1_k12
0
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8172
P33038
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMKASIWALGPLVARFGQGQVSLPGGCAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGT...
4EII_1_k12
0
-3.7
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10442
P98170
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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GPVSVANHLGEDAGHLALRRDVYSGLQKTPKSLPPKWFYDTVGSELFDQITRLPEYYPTRAEAEILRARSAEVASACRADTLVELGSGTSEKTRMLLDALRHRGSLRRFVPFDVDASVLSATATAIQREYSGVEINAVCGDFEEHLTEIPRGGRRLFVFLGSTIGNLTPGPRAQFLTALAGVMRPGDSLLLGTDLVKDAARLVRAYDDPGGVTAQFNRNVLAVINRELEADFDVDAFQHVARWNSAEERIEMWLRADGRQRVRVGALDLTVDFDAGEEMLTEVSCKFRPQAVGAELAAAGLHRIRWWTDEAGDFGLSLAA...
7SEW_1_k12
0
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439554
P18891
[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][C][CH3][OH0][Ring1][#C]
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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SVQTAATSWGTVPSIRVYTANNGKITERCFDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCFDGNGWTKGAYTATSVQTAATSWGTVPSIRVYTANNGKITERCFDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCFDGNGWTKGAYTAT
6T9A_1_k12
2
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447315
Q9HBE5
[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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4NZD_5_k12
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15560611
P13738
[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][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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7S24_1_k12
0
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356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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4HYX_3_k12
0
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7021536
P01889
[C@@H1][Branch1][C][CH3][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][CH3]
COC[C@H](C)N
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DVTIAQQALTHYDVSDNASLRLLNLSENATYLVEDGEHQSILRVHRQDYHQPHEIESELDWLAALRTDSDVTVPTVVPARDGRRVVTVDPADVPRHVVHFEMVGGAEPDEESLTLDDFQTLGRITASLHEHSQRWTRPAGFGRFSWDWEHCLGDTPRWGRWQDAEGVGASETALLTRAQDLLHRKLEEYGSGPDRYGLIHADLRLANLLVDSSTPQRTITVIDFDDCGFGWYFYDFGTAVSFIEHDPRLGEWQESWVAGYRSRRELPAADEAMLPSFVFLRRLLLLAWMGSHTHSRESATKAISYAAGSCALAERYLSSD...
6EF6_2_k12
0
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5281
P06276
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCC(=O)O
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GDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIGGDETKTVEGNGTILVKGNVTIIVEGNADITVKGDATTLVEGNQTNTVNGNLSWKVAGTVDWDVGGDWTEKMASMSSISSGQYTIDGSRIDIG
4KU0_3_k12
2
-5.5
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444205
Q15PR4
[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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GSELVQSSSTGEICNSPHQILDGENCTLIDALLGDPQCDGFQNKKWDLFVERSKAHSNCYPYDVPDYASLRSLVASSGTLEFNNESFNWTGVTQNGTSSACIRRSNNSFFSRLNWLTHLNFKYPALNVTMPNNEQFDKLYIWGVHHPGTDKDQIFLYAQAAGRITVSTKRSQQAVIPNVGSRPRVRNIPSRVSIYWTIVKPGDILLINSTGNLIAPRGYFKIRSGKSSIMRSDAPIGKCNSACITPNGSIPNDKPFQNVNRITYGACPRYSKGSELVQSSSTGEICNSPHQILDGENCTLIDALLGDPQCDGFQNKKWDL...
4WE7_1_k12
0
-4.9
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447053
P0DTC1
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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5A0A_4_k12
0
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6XBI_1_k12
0
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176
P40261
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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KDDKKIVVGATLVPGGELLEELKPLIKEKGYTLEVKNFDDYILPNEALNNGEIDANLFQHEPYLKEAVKAKGYKIMAGKKLYVCPAILYSYKIKSVDEFKKGDTIAISNNPSSCSKNLRYLESIGLLTLPKGDGLVSPKDIIENPKGIQFKELDIAQIPSSLPDVTAAFIDTTYAVPAGLDAKKNGIYTAPINDEYANLLAFRTEDKDSEKIKVLQDVLTSDKARSLIEEKYKGIVIPTF
4OTE_1_k12
0
-3.1
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4O4D_2_k12
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6NYU_3_k12
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7NNX_4_k12
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