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
12374
P02566
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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MEHEKDPGWQYLRRTREQVLEDQSKPYDSKKNVWIPDPEEGYLAGEITATKGDQVTIVTARGNEVTLKKELVQEMNPPKFEKTEDMSNLSFLNDASVLHNLRSRYAAMLIYTYSGLFCVVINPYKRLPIYTDSCARMFMGKRKTEMPPHLFAVSDEAYRNMLQDHENQSMLITGESGAGKTENTKKVICYFAAVGASKVTLEDQIVQTNPVLEAFGNAKTVRNNNSSRFGKFIRIHFNKHGRLASCDIEHYLLEKSRVIRQAPGERCYHIFYQIYSDFRPELKKELLLDLPIKDYWFVAQAELIIDGIDDVEEFQLTDEA...
6QDJ_2_k12
0
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2724002
P0AD64
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)C[C@@H](N)CO
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7NU0_2_k12
0
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s710
P13100
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=C1CCN([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C(=O)N1
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1F28_2_k12
1
-9
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D4B0M5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5RCR_1_k12
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7156966
P06009
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CCCC[C@H](O)[C@H](O)CO
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6ZIA_6_k12
0
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174
O34586
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7PFS_4_k12
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4584157
P23470
[CH0][Branch1][P][SH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][C][ClH0][=CH1][Ring1][Branch2][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Ring2]
O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1
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3QCK_1_k12
1
-9.9
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446996
P9WN67
[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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LDNGLARTPTMGWLHWERFMCNLDCQEEPDSCISEKLFMEMAELMVSEGWKDAGYEYLCIDDCWMAPQRDSEGRLQADPQRFPHGIRQLANYVHSKGLKLGIYADVGNKTCAGFPGSFGYYDIDAQTFADWGVDLLKFAGCYCDSLENLADGYKHMSLALNRTGRSIVYSCEWPLYMWPFQKPNYTEIRQYCNHWRNFADIDDSWKSIKSILDWTSFNQERIVDVAGPGGWNDPDMLVIGNFGLSWNQQVTQMALWAIMAAPLFMSNDLRHISPQAKALLQDKDVIAINQDPLGKQGYQLRQGDNFEVWERPLSGLAWAV...
3HG3_4_k12
2
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753
A0A3B6UEU3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SCP_2_k12
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s193
P18031
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2UYY_1_k12
1
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P0A6I8
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5A2H_2_k12
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s611
Q4D3W2
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CC(=O)NC1=C(C)C=CNC1
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5S5G_1_k12
2
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8172
A2RJT9
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3MVK_1_k12
0
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124886
P04191
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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SNLVLYTLHLSPPCRAVELTAKALGLELEQKTINLLTGDHLKPEFVKLNPQHTIPVLDDNGTIITESHAIMIYLVTKYGKDDSLYPKDPVKQARVNSALHFESGVLFARMRFTFERILFFGKSDIPEDRVEYVQKSYELLEDTLVDDFVAGPTMTIADFSCISTVSSIMGVVPLEQSKHPRIYAWIDRLKQLPYYEEVNGGGGTDLGKFVLAKKEENAKSNLVLYTLHLSPPCRAVELTAKALGLELEQKTINLLTGDHLKPEFVKLNPQHTIPVLDDNGTIITESHAIMIYLVTKYGKDDSLYPKDPVKQARVNSALHF...
4GSN_2_k12
2
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753
Q6J8F6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1G96_1_k12
0
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6503
O88427
[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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7H8J_3_k12
0
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799038
P15379
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CS(=O)(=O)NC1CCCC1
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5SBX_1_k12
2
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444205
Q9HB97
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3U69_4_k12
0
-4.7
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s711
P11838
[ClH0][CH0][=CH0][Branch2][Ring2][=Branch1][NH0][Branch2][Ring1][P][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][CH3][NH0][Branch1][C][H][CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH0][Ring1][#C][=OH0][H][CH1][=CH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1]...
COC1NC=C2C=C(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4cccc(Cl)c4)ccc3Cl)C(=O)NC2N1
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4MQ1_2_k12
1
-11.3
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62551
P13922
[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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4S24_3_k12
0
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53910490
P37552
[CH2][Branch1][Branch1][CH1][=CH1][OH0][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCC=COC
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TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
7XJD_1_k12
0
-3.2
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753
P14639
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHwMwKkFaTkVdEwRlEvHlLvLqKvPqLlQcQlVqScGvPaTdLdPvIqLlGqNkLwLkLwQwVdAdDdGqTwLiSwLtTwGhTdDhLqEfMkEiMkViAfRiVgAgLgVpQdPdHiEdPtGdAiTwTiVfPgAsRvKvFvFnDcIvCsRvGvLdPdEhGgAwEmIwAiVwQtLdEdGpEqRwMiLwVtRdStGdRpSdRiFdStLtSgTtLdPgAsAvDpFhPdNdLhDdDdWdQdSfEdVwEkFdTkLaPfQlAqTvMlKlRlLqIcElAqTwQvFvSaMqAdHdQpDdVpRqYqYlLsNqGfMwLkFwEwTdEa...
SHMKFTVEREHLLKPLQQVSGPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSY...
7AZL_2_k12
0
-2.7
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753
Q6MX39
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NALDLNSVLGKDYGALKDIVINANPASPPLSLLVLHRLLCEHFRVLSTVHTHDSVKSVPENLLKCFDYQLGFTLIWKNVPKTQMKFSIQTMCPIEGEGNIARFLFSLFGQKHNAVNATLIDSWVDIAIFQLKEGSSKEKAAVFRSMNSALGKSPWLAGNELTVADVVLWSVLQQIGSVTVPANVQRWMRSCENLAPFNTALKLLK
5A1N_1_k12
0
-2.7
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753
O14757
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BBE_1_k12
0
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753
P0CL77
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLU_1_k12
0
-3.5
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s122
I6X8D2
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OCCN1CCN(CCS(O)(O)O)CC1
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2P5E_2_k12
0
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s98
P0C0Y7
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4PB5_2_k12
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311
Q9L4P2
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2Q1X_1_k12
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s90
Q4VSI4
[NH0][Branch1][C][H][CH2][CH1][=CH0][Branch2][Ring1][=N][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][CH2][CH2][CH2][NH0][Ring1][#Branch2][C@@H1][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch1][CH0][=CH0][Ring2][Ring1][#Branch1][CH1][=CH0][Branch1][=N][CH2][NH0][CH0][=Branch1][C...
O=C1C=CC(=O)N1Cc1cc2c(s1)C(c1cc(Cl)cc3c1N(C1CNC1)CCC3)=CCN2
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KHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYMLVYIRESKLSEVLQAVTDHDI...
8D4Z_1_k12
1
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s99
Q9Y233
[CH1][Branch1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][CH3][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH1][NH0][Branch1][C][H][NH0][Ring2][Ring1][C][CH3]
CCCNC(=O)C1C(C(=O)OCC)=CNN1C
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SGF_1_k12
2
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154440804
O60885
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH1][=CH1][OH0][H]
OC=COCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3T7P_3_k12
0
-3
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5288834
P07014
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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SEAVKKWVNKIIEENIIAVFAKTECPYCIKAISILKGYNLNSHMHVENIEKNPDMANIQAYLKELTGKSSVPRIFINKDVVGGCDDLVKENDEGKLKERLQKLGLVN
7DIV_2_k12
0
-3.7
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s208
P29474
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH2][NH0][Branch1][C][CH3][CH2][CH2][OH0][Ring1][=Branch2][=CH1][CH1][Ring2][Ring1][O][Ring2][Ring1][C]
CC1=C2C=CC(c3ccc4c(c3)CN(C)CCO4)=CC2NC(N)=C1
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8UFT_1_k12
1
-10.1
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6899
P0C0Y9
[ClH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][=Branch2]
Oc1c(Cl)cccc1Cl
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7M1I_1_k12
2
-5
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174
O23254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVK...
6UXJ_2_k12
0
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174
P0DOX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HRSDAAVIVVGAGPAGMMLAGELRLAGVEVVVLERLVERTGESRGLGFTARTMEVFDQRGILPRFGEVETSTQGHFGGLPIDFGVLEGAWQAAKTVPQSVTETHLEQWATGLGADIRRGHEVLSLTDDGAGVTVEVRGPEGKHTLRAAYLVGCDGGRSSVRKAAGFDFPGTAATMEMYLADIKGVELQPRMIGETLPGGMVMVGPLPGGITRIIVCERGTPPPPSWHEVADAWKRLTGDDIAHAEPVWVSAFGNATRQVTEYRRGRVILAGDSAHIHLPAGGQGMNTSIQDAVNLGWKLGAVVNGTATEELLDSYHSERH...
2QA1_2_k12
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753
E9AE57
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KSCCRSTLGRNCYNLCRARGAQKLCAGVCRCKISSGLSCPKGFPK
2PLH_3_k12
0
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8117
Q6DAJ6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTRHVNAEPETPNMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVK...
5JJS_3_k12
0
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679
P0C024
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QGT_1_k12
0
-1.9
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449005
Q9U6Y8
[C@H1][Branch2][Branch1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
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HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSFENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK
5WAU_4_k12
2
-5.5
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3ZN2_2_k12
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16122612
P04191
[NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][CH0][=CH0][Branch2][Ring1][=Branch1][CH0][Branch1][#C][CH2][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][=CH1][Ring2][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring2][Ring1][C]
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2PJL_1_k12
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P33038
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3SWQ_5_k12
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444205
P27616
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356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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5H2J_1_k12
0
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311
P28482
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8S2X_1_k12
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s67
P17315
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8EER_1_k12
1
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1174
P28720
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O=c1cc[nH]c(=O)[nH]1
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5XLS_1_k12
2
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679
P28314
[OH0][=S@@][Branch1][C][CH3][CH3]
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5IDK_1_k12
0
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139592022
P05414
[SH0][Branch2][Ring1][Ring2][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][NH1][NH0][Ring1][#Branch2][H][C@H1][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCC(CCCCC)SC1=C(C(=O)O)NNN1
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1AL7_1_k12
2
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78798
Q86X55
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OCCOCCOCCOCCOCCOCCOCCOCCO
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7S8A_6_k12
0
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2Q7C_1_k12
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10267
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7FRZ_2_k12
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444205
P9WQ01
[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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NLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPGSH
7MZN_1_k12
0
-4.1
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s766
P07550
[C@H1][Branch2][Ring1][=N][NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][H][Branch2][Ring1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][#Branch2][CH0][Branch1][=Branch1][...
CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H](c1ccccc1)C1CCCCC1
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5X7D_6_k12
1
-12.8
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AWKLVVNDENPIDVNAGSTVKFVGVKAEEGNEDSKNIKITTGNNNEVKFDLNDIIRVKRVIAGKANVSEVGFVITGGPNMTVGGINAGNKKITGVANGIRENDAVNVSQLNELKNQAWKLVVNDENPIDVNAGSTVKFVGVKAEEGNEDSKNIKITTGNNNEVKFDLNDIIRVKRVIAGKANVSEVGFVITGGPNMTVGGINAGNKKITGVANGIRENDAVNVSQLNELKNQI
4LGO_1_k12
0
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s26
O60547
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RNVALITGITGQDGSYLAEFLLEKGYEVHGIVRRSSSFNTGRIEHLYNMKLHYGDLTDSTCLVKIINEVKPTEIYNLGAQSHVKISFDLAEYTADVDGVGTLRLLDAVKTCGLINSVKFYQASTSELYGKVQEIPQKETTPFYPRSPYGAAKLYAYWIVVNFREAYNLFAVNGILFNHESPRRGANFVTRKISRSVAKIYLGQLECFSLGNLDAKRDWGHAKDYVEAMWLMLQNDEPEDFVIATGEVHSVREFVEKSFLHIGKTIVWEGKNENEVGRCKETGKVHVTVDLKYYRPTEVDFLQGDCTKAKQKLNWKPRVAF...
6GPJ_2_k12
1
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s17
P08819
[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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DQKKVENVTIIRDSYGVPHLYAKNKKDLYKAYGYVMAQDRLFQLEMFRRGNEGTVSEIFGEEYVTKDEQSRRDGYSDQEIQTMLNGLDRETKQLIEQFAEGITAYVNEAVKAPDQKLSKEFHDYGFLPRKWKATDVVRLYMVSMTYFMDNHQELKNAEILARLERTYGKEKAVKMFDDLVWKNDLEAPTSIQPDDQSNAMIIGAKKSKSGNALLFSGPQVGFVAPGFLYEVGLHSPGFDMEGSGFIGYPFIMFGANQHLALTATAGYGNVTDIFEEKLNPANSTQYFYKGKWRNMEKRTETFIVRGGKSKKIEETFFHTV...
8BRQ_1_k12
2
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444205
345618
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76003244
P52704
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
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3C6Z_3_k12
0
-3.4
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6989207
P13254
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OC[C@H](O)CS
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1OIY_2_k12
0
-2.8
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753
Q6P9V9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SFLLSKVSFVIKKIRLEKGMTQEDLAYKSNLDRTYISGIERNSANLTIKSLELIMKGLEVSDVVFFEMLIKEILK
4FBI_1_k12
0
-2.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P04191
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdElAlAlHlSqKdSaTlEvEvClLlAvYvFlGvVhSdElTqTaGwLaTePpDvQsVlKvRvHlLcEvKvYaGpHfNfEaLaPdAdEdEdGdKdSdLpWvErLlVlIvEvQlFcEvDqLlLlVsRvIlLlLlLvAlAlCvIlSlFcVvLlAqWvFpEdEdGvEvEvTpIvTlAsFnVlEqPsFvVvIsLvLvIlLsIvAvNsAsIvVvGrVvWvQvEvRvNpAaEdNfAlIlEvAvLlKcEvYlEaPdEqMwGfKwVfYhRhAnDvRdKnSdViQdRiIdKgAlRrDsIdVgPaGqDtIwVgEkVdAfVaGpDdKrVaPs...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
4UU0_3_k12
0
-3.4
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2779264
P39051
[NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][C@H1][Branch1][Branch2][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1][CH2][CH2][Ring2][Ring1][C]
c1ccc(CN2CCC(n3cccc3)CC2)cc1
KdAeFfDqLeVeVeIeGfAlGeSlGlGrLvElAlGlWlNcAlAcTpLvYqGvKgRaVyAeVyVeDdVaQaTlSaHaGaPpPpFvYgAaAhLrGhGgTcCcVlNgVlGrCvVqPlKlKvLlMlVlTvGlAlQcYvMvDlHvLvRlElSvAvGlFvGpWdEdFdDdGpSvSpVdKaArNdWpKqKvLsIlAvAvKsNrEvAsVsLvDvIvNsKvSvYsEvGcMvFqNvDvTtEpGnLrDyFyFdLhGaWfGwSaLdElSeKlNfVwViVfVgRfEnTyAlDpPpKpSgAdVtKpEdRiLyQgAyDsHfIyLeLyAeTrGaSw...
KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNI...
5S9S_2_k12
2
-6.6
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174
P42212
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
HdHpHqSaKpGlElEvLlFqTaGdIkVfPkVeLwIeEwLeDwGeDdVeHpGnHdKtFwSiVkRiGkEtGwEiGaDrAlDcYqGqKkLtEwIiKkFiIfCtTpTvGfKaLdPqVwPaWpPqTvLcVvTvTvLrIaLcClFsAaRhYePdEpHvMfKvMlNaDrFqFqKsSrAlMpPqEqGfYkIkQkEwRkTwIkFdFwQvDvDaGwKiYkKtTkRiGwEtVfKhFdEdGvDrThLtVyNtRyImEyLiKyGtMpDgFgKdEcDcGdNcItLsGvHvKfLfEdYpNfFfNaSkHwNkVkYkIwMaPfDdKvAvNqNrGwLi...
HHHSKGEELFTGIVPVLIELDGDVHGHKFSVRGEGEGDADYGKLEIKFICTTGKLPVPWPTLVTTLILCFARYPEHMKMNDFFKSAMPEGYIQERTIFFQDDGKYKTRGEVKFEGDTLVNRIELKGMDFKEDGNILGHKLEYNFNSHNVYIMPDKANNGLKVNFKIRHNIEGGGVQLADHYQTNVPLGDGPVLIPINHYLSCQTAISKDRNETRDHMVFLEFFSACG
7LG4_1_k12
0
-2.5
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13271010
P14779
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CCc1cccc2c(C)c[nH]c12
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5AB9_1_k12
0
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24139
P15813
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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1V7X_1_k12
2
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s864
Q39VG2
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7PYT_3_k12
1
-7.8
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679
Q15485
[OH0][=S@@][Branch1][C][CH3][CH3]
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3GV9_3_k12
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s697
P30656
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4QLT_2_k12
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753
Q4R6D9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RVVCREASHAGSWYTASGPQLNAQLEGWLSQVQSTKRPARAIIAPHAGYTYCGSCAAHAYKQVDPSITRRIFILGPSHHVPLSRCALSSVDIYRTPLYDLRIDQKIYGELWKTGMFERMSLQTDEDEHSIEMHLPYTAKAMESHKDEFTIIPVLVGALSESKEQEFGKLFSKYLADPSNLFVVSSDFCHWGQRFRYSYYDESQGEIYRSIEHLDKMGMSIIEQLDPVSFSNYLKKYHNTISGRHPIGVLLNAITELQKNGMNMSFSFLNYAQSSQCRNWQDSSVSYAAGALTVH
7M8H_2_k12
0
-3.6
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s59
P69907
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MVLYFIGLGLYDERDITVKGLEIAKKCDYVFAEFYTSLMAGTTLGRIQKLIGKEIRVLSREDVELNFENIVLPLAKENDVAFLTPGDPLVATTHAELRIRAKRAGVESYVIHAPSIYSAVGITGLHIYKFGKSATVAYPEGNWFPTSYYDVIKENAERGLHTLLFLDIKAEKRMYMTANEAMELLLKVEDMKKGGVFTDDTLVVVLARAGSMNPTIRAGYVKDLIREDFGDPPHILIVPGKLHIVEAEYLVEIAGAPREILRVNV
2PCG_1_k12
1
-9.4
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176
P11041
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
2QD6_2_k12
0
-2.4
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s652
P15090
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][=Branch1][Branch1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5CNC6=C(N)NCNC65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
EdSaIaRaMeVeLeIdGePaPaGlAlGqKlGlTvQcAvPvNvLvQcEvRvFqHvAaAaHeLaAeTvGvDlMvLlRlSvQcIlAvKvGvTdQpLsGnLvEvAvKvKvIqMlDlQqGqGhLdVdSdDlDvIvMvVlNvMvIvKlDcEcLcTvNpNpPpArCcKvNrGyFyIyLyDgGcFpPpRqTfIvPvQrAvEvKsLvDqQvMsLcKvEvQvGvThPhLhEqKaAyIeEyLrKdVdDdDpEvLvLrVlAqRsIlTvGqRwLwIaHdPsAvSpGgRdSiYaHgKvIpFqNgPaPdKpEpDhMqKaDdDvVvTpGgEhAgLt...
ESIRMVLIGPPGAGKGTQAPNLQERFHAAHLATGDMLRSQIAKGTQLGLEAKKIMDQGGLVSDDIMVNMIKDELTNNPACKNGFILDGFPRTIPQAEKLDQMLKEQGTPLEKAIELKVDDELLVARITGRLIHPASGRSYHKIFNPPKEDMKDDVTGEALVQRSDDNADALKKRLAAYHAQTEPIVDFYKKTGIWAGVDASQPPATVWADILNKLGKN
1AKY_1_k12
1
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s138
P42212
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][C@@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][=Branch1][H]
NC[C@H]1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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3SST_1_k12
1
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657066
P20932
[NH0][Branch1][C][CH3][Branch1][N][C@@H1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][Ring1][#Branch1][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3]
CC(C)=CCCN(C)[C@H]1CC=C(C)CC1
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2AEL_2_k12
2
-6.3
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447053
O11283
[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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5XRS_5_k12
0
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s582
Q58791
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CN(C)C[C@H](O)COc1ccc(NC2NCc3[nH]c(=O)c(=O)n(-c4ccc5c(c4)CCC5)c3N2)cc1
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6NFH_2_k12
1
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s665
Q836H8
[CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][#Branch1][NH0][Branch1][C][CH3][S@@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][#Branch2][CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][=N][CH1][=CH0][Branch1][C][FH0][CH0][Bra...
CN(C1NC=CC=C1CNC1C=CNC(C2Nc3cc(F)c(Cl)cc3N2)N1)S(C)(=O)=O
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PVKIGDLFNGRYHVIRKLGWGHFSTVWLCWDMQGKRFVAMKVVKSAQHYTETALDEIKLLKCVRESDPSDPNKDMVVQLIDDFKISIHVCMVFEVLGHHLLKWIIKSNYQGLPVRCVKSIIRQVLQGLDYLHSKCKIIHTDIKPENILMCVDDAYVRRMAAELLVNPLDPRNADKIRVKIADLGNACWVHKHFTEDIQTRQYRSIEVLIGAGYSTPADIWSTACMAFELATGDYLFEPHSGEDYSRDEDHIAHIIELLGSIPRHFALSGKYSREFFNRRGELRHITKLKPWSLFDVLVEKYGWPHEDAAQFTDFLIPMLE...
7ZKX_1_k12
1
-10
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7FSS_1_k12
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71816181
O34453
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COc1ccc(CNC(=O)c2ccccc2CN(C)Cc2ccc3c(c2C(=O)O)OC[C@H](CCC(=O)O)O3)cc1
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4CEO_1_k12
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753
Q9H2K2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
5NSP_3_k12
0
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447607
P49424
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OC[C@H]1CNC[C@@H](O)[C@@H]1O
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4CD4_2_k12
0
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s942
P06276
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N[C@@H](CCC(=O)N[C@H](CS(O)(O)O)C(=O)NCC(=O)O)C(=O)O
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VLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFADEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLH...
6F01_2_k12
2
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s604
P00720
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CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O
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LHMVPALTREQLYIFDTTGFLVIPGVFGSGEVESFRSELERLDTVDPGFPRTRRYPDLPAASPVFARLALDDRLLAPVRDVVNQPLRLLEGYGLRRTKDSVLYLHGGNSELLDLDRQVGRDLSITHTYHDGKLYCPYVKALVYLSDIQSPEDGSFCYVQGSHKANFPLLRERAERGENTSLVDSGFPTLSDVFVRSGDVLLLNEALMHGTRRKLTEGDRLLTAFGYGPTFFTEWRELDAETADLRGAGYVDHDVEEDFV
4XCB_1_k12
1
-7.8
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s749
E8MF10
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C=CCN1C(=S)NN[C@@H]1COc1ccc(Cl)cc1
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7FW2_1_k12
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15906
P08263
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1PKW_1_k12
0
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52914870
P9WNS1
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3RAS_2_k12
0
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221493
P11838
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6NMP_5_k12
2
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444205
P17931
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4XOT_4_k12
2
-5.3
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3776
Q6DN04
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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6OY8_2_k12
0
-2
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753
P9WQD9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3LU9_1_k12
0
-3.1
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62551
P00803
[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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6B88_2_k12
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4212
Q2U325
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2FUM_1_k12
1
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8117
Q8TW08
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OCCOCCO
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3CE9_2_k12
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3GMP_7_k12
0
-4.5
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