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
174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DSFINVINTLGRNDGAKYIGECHSVADLRNTEPTMDGQRIILKQHTAGTLLGGGVFRALIDGTGKTDNNGTVIKTVGGAAWLRVNADRVNPFMFGALGGSNDDTIPVQSCVDSGKATQLTDAHYVSNIQLKYNTSSIYGSGLHYSRLHQLPSATGNCITIKDTCSLIVLDAFGVYGTGAQQGTSFTAGTTGIYVETPSGLSADYPFHTTADPRRDLCISKVHIAGFDEYGLNIDSGNFSVTTDSLLVNHINQVGVRCATTDWTWTNIQVNTCGKQCLVLDGCGNGRIIGGKFIWANWQPYGTVGQFPGITINNSQNMVIN...
5W6P_1_k12
0
-3.5
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978238
P39051
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][H]
CC(C)(CO)NC(=O)c1cccc(Cl)c1
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DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKAQPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAWLRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVDVPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARNETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRLPETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
5R5H_2_k12
2
-6.3
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s50
P11838
[C@H1][Branch1][#Branch1][NH0][Branch1][C][H][CH1][=OH0][Branch1][Ring1][CH1][=OH0][CH2][CH2][SH0][CH3]
CSCC[C@H](C=O)NC=O
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SESLRIIFAGTPDFAARHLDALLSSGHNVVGVFTQPDRPAGRGKKLMPSPVKVLAEEKGLPVFQPVSLRPQENQQLVAELQADVMVVVAYGLILPKAVLEMPRLGCINVHGSLLPRWRGAAPIQRSLWAGDAETGVTIMQMDVGLDTGDMLYKLSCPITAEDTSGTLYDKLAELGPQGLITTLKQLADGTAKPEVQDETLVTYAEKLSKEEARIDWSLSAAQLERCIRAFNPWPMSWLEIEGQPVKVWKASVIDTATNAAPGTILEANKQGIQVATGDGILNLLSLQPAGKKAMSAQDLLNSRREWFVPGNRLV
2FMT_1_k12
0
-4.2
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125132
Q9S7X6
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
KdSpCdWwYqEwEdEcIlEdEvNvLdRiWdCiFfAaLfNpSaIwLdHdTwGdAdSdQpYaQwDtIwAtLwLtDqTtKpPpFfGgKtAwLiVaLtDnGsKhLtQdSdAgEnTpDpEpFlIvYvHlEcCvLqVpHqPlAqLcLlHlHfPpMaPfKaNeVeFeIeMqGaGcGlElGqSvTnAlRvEqLvLvRlHfKpTrIyDqKaVyVeMyCeDhIqDtEpErVsVnEvFvCnKcSvYpLvVpVvNrKvEvAsFvHpDdSpRrLyEdVyVhIhNdDrAvKlAvEvLqEvGvKdEqEaKaYgDqVeIyVeGaDpLdAdDePqId...
KSCWYEEEIEENLRWCFALNSILHTGASQYQDIALLDTKPFGKALVLDGKLQSAETDEFIYHECLVHPALLHHPMPKNVFIMGGGEGSTARELLRHKTIDKVVMCDIDEEVVEFCKSYLVVNKEAFHDSRLEVVINDAKAELEGKEEKYDVIVGDLADPIEGGPCYKLYTKDFYELTLKPKLKKGGIFVTQAGPAGIFSHTEVFSCIYNTLRQVFKYVVPYSAHIPSYADIWGWVLASDSPLDLSAEELDIRMRQRIIEENRYLDGKTFVSSSTLSKAVRNSLNNETHVYTE
6BQ4_1_k12
2
-5.9
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13758034
Q9R976
[CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#C][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][Ring2][Ring1][Ring2][=OH0]
O=C(O)c1c[nH]c2c(-c3ccccc3)cccc2c1=O
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6MYZ_2_k12
1
-7.3
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6937521
P06855
[CH3][CH0][=Branch1][C][=OH0][NH0][CH1][=CH0][Branch2][Ring1][C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][CH0][=CH0][Ring1][=C][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
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4TS8_2_k12
1
-7.3
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s575
Q9Y2J2
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AEPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSMLWEGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQVPSTNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTESKFAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQALDASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHATHLVGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTDDDVRNYLWDTLKSGRVVPGYG...
6BON_2_k12
1
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444205
A7LXU3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
1LQ2_1_k12
2
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82313
P11838
[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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KELKFVTLVFRHGDRSPIDTFPTDPIKESSWPQGFGQLTQLGMEQHYELGEYIRKRYRKFLNESYKHEQVYIRSTDVDRTLMSAMTNLAALFPPEGVSIWNPILLWQPIPVHTVPLSEDQLLYLPFRNCPRFQELESETLKSEEFQKRLHPYKDFIATLGKLSGLHGQDLFGIWSKVYDPLYCESVHNFTLPSWATEDTMTKLRELSELSLLSLYGIHKQKEKSRLQGGVLVNEILNHMKRATQIPSYKKLIMYSAHDTTVSGLQMALDVYNGLLPPYASCHLTELYFEKGEYFVEMYYRNETQHEPYPLMLPGCSPSCP...
1ND6_3_k12
0
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176
P95867
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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VLHDGFNFDPAIPKADEPLTITFKAPEGSNFYGYADDLYLHSGTGANWTGAPTWGDNQNKYRLKKTKDNVWSITLSSSIRHFYSVAPSTPLQTINLIVRDAEGSQQTYDYATLVEDSQNGFIWEEPQKAPLPISEEKEGIHIHSATSIMLVLYDKDSQGGHKDCVFVTGNFNNWKLDSRYMMKYDETNHCWWITLEELTAGETQFQYFVYSASDGGTYLCDPYCEQALEKGVDTNFPTGAQAPYVSVVSTNPQPYQWSFEMKNKENPVIYELLLRDFTSSGNLAGAMEKLPYLKELGIDAIELMPVQEFAGNDSWGYNTG...
8DL1_4_k12
0
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753
Q9YGN6
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OCC(O)CO
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1OE5_5_k12
0
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753
Q48MT7
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OCC(O)CO
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7CC7_2_k12
0
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174
P00183
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7XEE_2_k12
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176
P28822
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5RBZ_4_k12
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s164
O91745
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][#Branch1][H]
NC1NC(=O)c2[nH]cc(CC3=CNCC=C3)c2N1
VdTaAlNaIpEvNvVlKvKqVqAlHvHvIvQcKvLvTdSvIfVqPaEaIeGeIeIeCeGaSqGqLqGpKcLlAlDvGqVfKpDpKkIdTkIdPfYqTvKvIgPdNpFqPdQfTaSpHvStGwNiLwImFwGgTdLfSlGrRhKtVhViVyMtQgGgRaFdHfMvYvEvGpYdSaNlDrTnVrAlLsPvIlRvVnMsKvLvLsGnVyKaIeLyMeVySeNyAaAwGaGfLlNpRpSvLaKdLaGqDaFkVeIkLeKqDeHeIdYeLvPcGcLvGvLpNnNaIsLcVpGdPdNdQrEvAvFqGaTdRpFdPdAdLcSvNrAl...
VTANIENVKKVAHHIQKLTSIVPEIGIICGSGLGKLADGVKDKITIPYTKIPNFPQTSHSGNLIFGTLSGRKVVVMQGRFHMYEGYSNDTVALPIRVMKLLGVKILMVSNAAGGLNRSLKLGDFVILKDHIYLPGLGLNNILVGPNQEAFGTRFPALSNAYDRDLRKLAVQVAEENGFGNLVHQGVYVMNGGPCYETPAECTMLLNMGCDVVGMSTIPEVVIARHCGIQVFAVSLVTNISVLDVESDLKPNHEEVLATGAQRAELMQSWFEKIIEKLPKDSVTANIENVKKVAHHIQKLTSIVPEIGIICGSGLADGVKD...
3DJF_1_k12
1
-8
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4369116
P05102
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][Branch1][N][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][H][NH0][Ring1][=C][H]
C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
GdPdKpFfPdRwVwKaNfWvEvLvGrSdIiTaYgDfTpLlCqAvQqSfQpQfDdGdPpCdTdPpRvRdCdLpGlSpLdVpLcPdRpKgLlQaTpRePdSdPqGaPaPdPdAlEvQvLlLlSvQlAqRlDvFlIlNqQvYvYcSvSvIvKvRqShGpShQpAvHsEvEvRvLsQvEvVqEnAvEvVcAvSpTfGvTgYdHdLdRdEpSvEsLvVvFvGqAvKlQvAqWlRqNfAdPqRqCdVlGqRnIvQcWsGvKfLeQaVeFaDeAaRqDvCdSaSdAqQvEvMvFvTvYqIvClNvHvIlKcYqAqTqNvRqGqNaLg...
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1DM8_4_k12
1
-7.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
259994
O05394
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
SdNdKdKlTvKcLlIqHpGfGfHdTaTaDdDpYvTpGrArVsTgThPdIqYpQpTdSaTaYdLdQaDpDdIvGpDhLdRpQvGpYtEgYgSpRlTlApNdPrTlRqSnSrVlEqSrVsIqAcTsLlElNvGaKdHtGkFaAkFfSqSaGaVvAvAvIvSvAlVlVvMvLvLdDaKaGqDaHeIeIeLeNaSqDqVaYdGlGsTsYvRcAcLvTpKpVpFcTvRvFrGrIyEhVyDdFhVyDhTqTlHpTvDvSvIvVvQvApIdRdPpTrTyKaMeLyFeIyEeTaPlShNpPpLqLrRrVgThDqIlKlKvSvAlEvIv...
SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MCB_2_k12
0
-2.8
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753
P84751
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TXW_2_k12
0
-4.1
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s163
P07872
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1IS2_1_k12
1
-13.9
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753
P11609
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MB4_3_k12
0
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5232593
P09960
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTV...
3FUK_1_k12
0
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s454
P00157
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CCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](O)COP(=O)(O)O)OC(=O)CCCC
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NNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLSQCLFWALVADLLT...
2A06_1_k12
2
-5.9
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6503
P18031
[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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6XEE_2_k12
0
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s216
Q59478
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QPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELCSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVV...
6I4P_2_k12
1
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8117
Q9H2K2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4BUT_2_k12
0
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448032
P22734
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446996
Q9H2K2
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6PHW_3_k12
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753
P19247
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4OWJ_1_k12
0
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444205
P00760
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNI...
6WCR_1_k12
0
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753
Q15404
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JCX_4_k12
0
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s540
Q9Y2J2
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5RYV_3_k12
0
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679
Q65900
[OH0][=S@@][Branch1][C][CH3][CH3]
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6228
P06276
[NH0][Branch1][C][CH3][Branch1][C][CH3][CH1][=OH0]
CN(C)C=O
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5ZA1_2_k12
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174
P68189
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3QM5_1_k12
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8058
P16009
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
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6Z8C_2_k12
0
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s579
P11609
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53245661
Q07889
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MYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTSSGFEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLESWSMGIVRPLMEVYPYAWVFFIPFIFVVTFVMINLVVAICVD
3RVZ_1_k12
0
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445184
P04117
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5VK2_3_k12
0
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753
Q9WMX2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVNGDDLVVICESAGTQEDEASLRAFTEA...
5PZO_1_k12
0
-3.6
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444205
Q96PD4
[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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6PPG_1_k12
0
-4.1
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679
Q5RD88
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6H4U_1_k12
0
-1.5
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130215601
P16094
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NC1=C2NCNC2NCN1
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1AHA_1_k12
2
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53512755
A2RJT9
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CC(C)C(=O)N1CCN(C(C)C)CC1
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5S55_1_k12
2
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445318
O52792
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3HUC_3_k12
1
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447084
P06436
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CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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3GXY_1_k12
0
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53414651
P02883
[CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][#C][H]
O=C1Nc2ccccc2C(C(=O)O)N1
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6W8M_1_k12
1
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6503
P36897
[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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GTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI
4X2G_1_k12
0
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s391
P0C0Y9
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][SH0][CH1][=CH1][Ring1][Branch1][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][O]
O=C(O)Cc1ccc(CNC(=O)C2=CCNc3ccsc32)cc1
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5SS8_1_k12
2
-6.9
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753
Q55DV9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5C6X_1_k12
0
-2.7
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s494
Q6XZ79
[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][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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LKKTILCFGEALIDMLAQPLPRAFLQCAGGAPANVAVAVARLGGAVQFVGMLGSDMFGDFLFDSFAEAGVVTDGIVRTSTAKTALAFVALDGERSFSFYRPPAADLLFRVEHFQDASFSDALIFHACSNSMTDADIAEVTFEGMRRAQAAGAIVSFDLNFRPMLWPNGENPASRLWKGLSLADVVKLSSEELDYLANTLAADANAVIQQLWQGRAQLLLVTDAAGPVHWYTRTAGGEVPTFRVQVQDSNAAGDAFVGGMLYTFAQQFDDAAALIDFCHDPESIVSTLRFAAAVGALAVTRQGAFTAMPMLSEVLSLIQEQ...
3LKI_1_k12
1
-8.4
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4867
Q10752
[CH2][Branch1][#C][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
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7K15_6_k12
2
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O84172
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1060
P37355
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4MYS_2_k12
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s74
A0A1R3RM75
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6XUV_2_k12
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P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5O91_1_k12
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8172
O15530
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OCCOCCOCCO
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5N1P_2_k12
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176
P24627
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1K6T_1_k12
0
-1.5
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMJ_3_k12
0
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753
P31723
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4I3Z_1_k12
0
-2.6
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s867
P00396
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CCCCCCCC=CC=CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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3ABM_5_k12
2
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s534
P44849
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1EDO_1_k12
1
-12
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8117
P00772
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KKI_1_k12
0
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s421
C3YWU0
[CH2][CH2][CH2][CH0][=CH0][Branch1][Ring2][CH2][Ring1][=Branch1][CH1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][NH0][Ring1][=N][H]
CC(C)C1NC(O)NC2=C1CCCC2
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6SZY_1_k12
2
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753
O96013
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKEKIRKKILLAPEEPGVYIFKNKGVPIYIGKAKRLSNRLRSYLNPQTEKVFRIGEEADELETIVVMNEREAFILEANLIKKYRPKYNV
1YD0_1_k12
0
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970
P0DTD1
[CH0][=Branch1][C][=OH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)C(=O)O
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STATISVDGKSAEMPVLSGTLGPDVIDIRKLPAQLGVFTFDPGYGETAACNSKITFIDGDKGVLLHRGYPIAQLAENASYEEVIYLLLNGELPNKAQYDTFTNTLTNHTLLHEQIRNFFNGFRRDAHPMAILCGTVGALSAFYPDANDIAIPANRDLAAMRLIAKIPTIAAWAYKYTQGEAFIYPRNDLNYAENFLSMMFARMSEPYKVNPVLARAMNRILILHADHEQNASTSTVRLAGSTGANPFACIAAGIAALWGPAHGGANEAVLKMLARIGKKENIPAFIAQVKDKNSGVKLMGFGHRVYKNFDPRAKIMQQTC...
2H12_1_k12
2
-5.5
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O75469
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7A9V_1_k12
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284
P0DO67
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4Q33_3_k12
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41098107
P0DP35
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5QGS_2_k12
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3GVI_1_k12
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s692
P74102
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6T6M_1_k12
0
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79025
A0A0H3K6A3
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4KQM_5_k12
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s56
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5UGT_1_k12
1
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167713136
P00489
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7FS5_1_k12
1
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2YHO_1_k12
0
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753
186749
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OCC(O)CO
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3H4W_3_k12
0
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17472
P50900
[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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DDVKKIATVALAAAYNNGQEINGFKAGETIYDIDEDGTITKKDATAADVEADDFKGLGLKKVVTNLTKTVNENKQNVDAKVKAAESEIEKLTTKLADTDAALADTDAALDATTNALNKLGENITTFAEETKTNIVKIDEKLEAASKH
6EUP_3_k12
0
-2.8
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5288834
P0A0K7
[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
GdAvGlQvIvQvVlLvEvGlLlEvAvVcRlKvRcPvGcMvYpIqGvSaTlSeElRnGsLlHvHsLlVvWvEvIvVvDvNvSlIvDvElAvLvAvGpYfAwNfQeIwEeVwVeIqEaKaDpNrWkIiKkViTkDiNqGgRaGwIqPfVqDdIqQdEvKvMpGsRgPgArVvElVvIvLqTsSnSdVsVsNqAlLqSfQqDkLkEkVkYwVfHaRhNpEqTwItYwHiQwAmYhKgKsGsVhPtQpFdDhLiKdEtVdGgTgTdDpKtTgGiTmVmImRiFtKhAgDdGcEvIrFnTvEpTdTsVdYhNdYvEvTvLvQvQv...
GAGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYE
5D7D_1_k12
0
-3.6
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439420
P0A2K1
[C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch1]
O=P(O)(O)OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
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AMIVKEVYETAEKIKSMEIRGAGRIARAAAQALMIQAEKSKAKEPEELWNELKVASKILYNTRPTAVSLPNALRYVMHRVKAAYLGGADLETLRFTAINSAKEFIYNSEKAIERIGEIGAKRIEDGDIIMTHCHSKAAISVMKKAFEQGKNIKVIVTETRPKWQGKITAKELASYGIPVIYIVDSAARHYMKMTDKVVMGANSITANGAVINKIGTSLIALTAKEHRVWVMIAAETYKFHPATMLGQLVEIEMRDPTEVIPEEELRTWPKNIEVWNPAFDVTPPEYIDVIITERGIIPPYAAIDILKEEFGWALKYKEPW...
5YFX_2_k12
1
-9.6
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753
P00959
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SPN_2_k12
0
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174
Q00022
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PVPCGWERVVKQRLSGKTAGKFDVYFISPQGLKFRSKRSLANYLLKNGETFLKPEDFNFTVLP
3VYB_1_k12
0
-2.3
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174
P56373
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GLTCVTSKSIFGITTEDCPDGQNLCFKRRHYVVPAIYDSTRGCAATCPIPENYDSIHCCKTDKCNE
4IYE_2_k12
0
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3776
P9WGR1
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4FST_2_k12
0
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90655273
O58456
[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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VLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQRLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSLNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2Z6R_3_k12
0
-4.4
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s40
Q96HS1
[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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IFSVDKVRADFPVLSREVNGLPLAYLDSAASAQKPSQVIDAEAEFYRHGYAAVHRGIHTLSAQATEKMENVRKRASLFINARSAEELVFVRGTTEGINLVANSWGNSNVRAGDNIIISQMEHHANIVPWQMLCARVGAELRVIPLNPDGTLQLETLPTLFDEKTRLLAITHVSNVLGTENPLAEMITLAHQHGAKVLVDGAQAVMHHPVDVQALDCDFYVFSGHKLYGPTGIGILYVKEALLQEMPPWEGGGSMIATVSLSEGTTWTKAPWRFEAGTPNTGGIIGLGAALEYVSALGLNNIAEYEQNLMHYALSQLESVP...
6MR2_1_k12
2
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s515
Q24451
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OC(O)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3BVU_4_k12
0
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679
O43897
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3EDI_1_k12
0
-2.1
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753
P9WIX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3I7V_1_k12
0
-2.4
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s119
Q3YY33
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2EK4_1_k12
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163323485
P00720
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7SZD_1_k12
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8200
Q13526
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6VAJ_1_k12
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753
Q3YA36
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Q92Z29
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OCCN1CCN(CCS(O)(O)O)CC1
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71656175
Q9UR08
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s1112
Q9NUI1
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4FC6_1_k12
1
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s916
Q68T42
[NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][CH3]
COC(=O)CNC(=O)C1C=C(C)ON1
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7GOY_2_k12
0
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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