Datasets:

target_chembl_id
stringlengths
9
13
molecule_chembl_id
stringlengths
7
13
canonical_smiles
stringlengths
1
331
sequence
stringlengths
93
7.1k
uniprot_id
stringlengths
6
10
standard_value
float64
0
561k
active
int64
1
1
heavy_atoms
int64
1
100
split
stringclasses
1 value
__index_level_0__
int64
0
894k
CHEMBL1293319
CHEMBL1351902
Cc1c(N)cc(N)cc1C(=O)O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
27,742
1
12
train
20,657
CHEMBL1293319
CHEMBL1353004
COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
1,125
1
28
train
20,658
CHEMBL1293319
CHEMBL1353023
CCCCN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc3c(c2)OCO3)C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
9,122
1
26
train
20,659
CHEMBL1293319
CHEMBL1353221
O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1.[Na+]
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
37,713
1
18
train
20,660
CHEMBL1293319
CHEMBL1353461
O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
5,083
1
26
train
20,661
CHEMBL1293319
CHEMBL1353916
Cc1noc(C)c1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
35,298
1
24
train
20,662
CHEMBL1293319
CHEMBL1355007
Cc1n[nH]c(O)c1N=Nc1ccc(S(N)(=O)=O)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
9,425
1
19
train
20,663
CHEMBL1293319
CHEMBL1356350
CC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
30,065
1
24
train
20,664
CHEMBL1293319
CHEMBL1358059
COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
16,962
1
27
train
20,665
CHEMBL1293319
CHEMBL1358863
Cc1ccccc1NC1=NC(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
69,984
1
29
train
20,666
CHEMBL1293319
CHEMBL1359261
Cn1ncc2c(NNC(=O)Cc3ccccc3)ncnc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
10,534
1
21
train
20,667
CHEMBL1293319
CHEMBL1359469
CCOC(=O)c1cc(-c2ccccc2)sc1N=C(S)Nc1cc(C)ccn1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
770
1
27
train
20,668
CHEMBL1293319
CHEMBL1360321
CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
20,608
1
19
train
20,669
CHEMBL1293319
CHEMBL1360323
O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
112,369
1
22
train
20,670
CHEMBL1293319
CHEMBL1360509
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
731
1
26
train
20,671
CHEMBL1293319
CHEMBL1361188
O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
8,210
1
30
train
20,672
CHEMBL1293319
CHEMBL1362444
CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
21,572
1
27
train
20,673
CHEMBL1293319
CHEMBL1362862
COc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
17,927
1
26
train
20,674
CHEMBL1293319
CHEMBL1362935
O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
7,249
1
62
train
20,675
CHEMBL1293319
CHEMBL1363496
Nc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
30,112
1
19
train
20,676
CHEMBL1293319
CHEMBL1363989
O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
31,541
1
25
train
20,677
CHEMBL1293319
CHEMBL1364101
C[C@@H]1O[C@@H](OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
9,829
1
44
train
20,678
CHEMBL1293319
CHEMBL1364410
COc1ccc2[nH]c(SCC(=O)Nc3nonc3C)nc2c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
20,719
1
22
train
20,679
CHEMBL1293319
CHEMBL1364595
Cc1n[nH]c(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
4,960
1
19
train
20,680
CHEMBL1293319
CHEMBL1364729
CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,956
1
21
train
20,681
CHEMBL1293319
CHEMBL1364849
CCCn1c(O)c(C#N)c(C)c(CN2CCCC(C)C2)c1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
6,595
1
22
train
20,682
CHEMBL1293319
CHEMBL1365234
CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
2,072
1
28
train
20,683
CHEMBL1293319
CHEMBL1365400
CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
31,884
1
25
train
20,684
CHEMBL1293319
CHEMBL1365457
Cc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
289,522
1
25
train
20,685
CHEMBL1293319
CHEMBL1365461
Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
8,474
1
33
train
20,686
CHEMBL1293319
CHEMBL1365599
CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
35,353
1
24
train
20,687
CHEMBL1293319
CHEMBL1365813
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
14,321
1
28
train
20,688
CHEMBL1293319
CHEMBL1365898
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
11,560
1
25
train
20,689
CHEMBL1293319
CHEMBL1366453
CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
25,529
1
30
train
20,690
CHEMBL1293319
CHEMBL1366561
CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(F)cc3)nc2c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
4,471
1
25
train
20,691
CHEMBL1293319
CHEMBL1366593
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
7,859
1
30
train
20,692
CHEMBL1293319
CHEMBL1366788
CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
22,792
1
25
train
20,693
CHEMBL1293319
CHEMBL1368559
O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
6,670
1
19
train
20,694
CHEMBL1293319
CHEMBL1368728
COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
6,358
1
25
train
20,695
CHEMBL1293319
CHEMBL1369102
CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
14,337
1
38
train
20,696
CHEMBL1293319
CHEMBL1369154
Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
8,288
1
27
train
20,697
CHEMBL1293319
CHEMBL1369231
CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
7,362
1
24
train
20,698
CHEMBL1293319
CHEMBL1369329
C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
210,458
1
31
train
20,699
CHEMBL1293319
CHEMBL1370073
CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
19,291
1
24
train
20,700
CHEMBL1293319
CHEMBL1370447
COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
2,850
1
26
train
20,701
CHEMBL1293319
CHEMBL1370508
COc1c(O)cccc1[C@@H](O)C1CCN(CCc2ccc(F)cc2)CC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
14,096
1
26
train
20,702
CHEMBL1293319
CHEMBL1370952
COc1ccc(C2=CC3=CC(=O)C(C)(O)C(=O)C3=CO2)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
25,501
1
22
train
20,703
CHEMBL1293319
CHEMBL1371292
CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
165,400
1
20
train
20,704
CHEMBL1293319
CHEMBL1371718
O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NCC1CCCO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
10,069
1
29
train
20,705
CHEMBL1293319
CHEMBL1372238
COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
68,845
1
25
train
20,706
CHEMBL1293319
CHEMBL1372505
CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
179,754
1
24
train
20,707
CHEMBL1293319
CHEMBL1372920
O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
289
1
23
train
20,708
CHEMBL1293319
CHEMBL1373655
CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
23,722
1
24
train
20,709
CHEMBL1293319
CHEMBL1373732
CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
47,735
1
22
train
20,710
CHEMBL1293319
CHEMBL1374016
O=C(O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
4,737
1
25
train
20,711
CHEMBL1293319
CHEMBL1374603
COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
7,878
1
34
train
20,712
CHEMBL1293319
CHEMBL1375636
O=C1Nc2cc(Cl)cnc2N2CCCC12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,479
1
15
train
20,713
CHEMBL1293319
CHEMBL1376421
CC(C)CC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
47,397
1
25
train
20,714
CHEMBL1293319
CHEMBL1376453
O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
8,550
1
29
train
20,715
CHEMBL1293319
CHEMBL1376711
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccco1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
11,056
1
22
train
20,716
CHEMBL1293319
CHEMBL1377441
O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
23,531
1
31
train
20,717
CHEMBL1293319
CHEMBL1377943
COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
37,590
1
27
train
20,718
CHEMBL1293319
CHEMBL1378413
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
11,364
1
28
train
20,719
CHEMBL1293319
CHEMBL1378580
Cc1ccc2oc(=O)c(/C=C(\O)c3cccs3)nc2c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
6,816
1
20
train
20,720
CHEMBL1293319
CHEMBL1378622
Cc1cnc(C(=O)NNC(=O)c2ccc(Br)cc2)cn1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
9,676
1
20
train
20,721
CHEMBL1293319
CHEMBL1379164
N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
77,089
1
22
train
20,722
CHEMBL1293319
CHEMBL1379182
O=C1NC(=O)/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)S1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
21,461
1
20
train
20,723
CHEMBL1293319
CHEMBL1380513
CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
34,591
1
23
train
20,724
CHEMBL1293319
CHEMBL1380856
COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
5,189
1
30
train
20,725
CHEMBL1293319
CHEMBL1381289
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
37,836
1
32
train
20,726
CHEMBL1293319
CHEMBL1381318
Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
10,361
1
18
train
20,727
CHEMBL1293319
CHEMBL1381495
CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,436
1
30
train
20,728
CHEMBL1293319
CHEMBL1382572
CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
23,495
1
18
train
20,729
CHEMBL1293319
CHEMBL1382785
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
5,574
1
37
train
20,730
CHEMBL1293319
CHEMBL1383461
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
4,384
1
28
train
20,731
CHEMBL1293319
CHEMBL1384247
COc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
49,068
1
28
train
20,732
CHEMBL1293319
CHEMBL1384354
CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,348
1
24
train
20,733
CHEMBL1293319
CHEMBL1384670
COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
4,736
1
27
train
20,734
CHEMBL1293319
CHEMBL1385559
COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
8,738
1
31
train
20,735
CHEMBL1293319
CHEMBL1386096
C1=CC2c3ccccc3NC(c3ccncc3)C2C1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
56,642
1
19
train
20,736
CHEMBL1293319
CHEMBL1386348
Cc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
25,775
1
34
train
20,737
CHEMBL1293319
CHEMBL1386945
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
45,463
1
29
train
20,738
CHEMBL1293319
CHEMBL1387109
C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
87,642
1
30
train
20,739
CHEMBL1293319
CHEMBL1387618
CCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
40,285
1
20
train
20,740
CHEMBL1293319
CHEMBL1387790
CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
24,569
1
28
train
20,741
CHEMBL1293319
CHEMBL1388300
Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
36,965
1
29
train
20,742
CHEMBL1293319
CHEMBL1388398
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
110,995
1
28
train
20,743
CHEMBL1293319
CHEMBL1389032
O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
18,087
1
22
train
20,744
CHEMBL1293319
CHEMBL1389549
COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,342
1
33
train
20,745
CHEMBL1293319
CHEMBL1389770
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(OC)c1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
49,707
1
30
train
20,746
CHEMBL1293319
CHEMBL1390702
CSC1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
17,855
1
23
train
20,747
CHEMBL1293319
CHEMBL1390708
N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
12,178
1
32
train
20,748
CHEMBL1293319
CHEMBL1390797
COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
11,033
1
26
train
20,749
CHEMBL1293319
CHEMBL1391547
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
31,122
1
22
train
20,750
CHEMBL1293319
CHEMBL1392176
CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
5,434
1
24
train
20,751
CHEMBL1293319
CHEMBL1392231
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
26,058
1
32
train
20,752
CHEMBL1293319
CHEMBL1392292
O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1cccs1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
153,017
1
20
train
20,753
CHEMBL1293319
CHEMBL1392373
O=C(N1CCOCC1)N1CCC(n2nnc3cc(F)ccc32)CC1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
46,654
1
24
train
20,754
CHEMBL1293319
CHEMBL1392395
COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
51,804
1
26
train
20,755
CHEMBL1293319
CHEMBL1392426
CCn1nc(C)c(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2c(C)nn(CC)c2C)c1C
MKAASNSVSSAGGSVSPTTTQPPLPPGQSSHPQIYDQQMQYYFAAAMPNQPMATYAAQNGSSQQYAPAAPYYQDANGQYVQVPANGSMAPQQHMMVSGQPYLYMAQPQQGAQQVMQSGQPQLIYYQQSMAPQAAPMYFHPMQAAPMLPEQMGVMPHTQPAIPPQQQPRQVGVEISSTRTAPLTSSTPLPTSLEYETVQRDNRNRNIQFRYHRVMEHDELPIDEISKITLDNHNDDTMSAEKENHFHEHRGEKFGRRGFPIPETDSQQPPNYKTRLCMMHASGIKPCDMGARCKFAHGLKELRATDAPARYPNNKYKTKLC...
Q9XUB2
51,803
1
32
train
20,756