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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1293304 | CHEMBL1586651 | Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]n2)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,051 | 1 | 33 | train | 19,829 |
CHEMBL1293304 | CHEMBL1587395 | O=C/C(=C\Nc1ccccn1)c1nc2cc(Cl)ccc2o1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 67,725 | 1 | 21 | train | 19,830 |
CHEMBL1293304 | CHEMBL1587521 | Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 50,606 | 1 | 24 | train | 19,831 |
CHEMBL1293304 | CHEMBL1588042 | Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 94,465 | 1 | 28 | train | 19,832 |
CHEMBL1293304 | CHEMBL1588654 | CSCC(C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 161,410 | 1 | 27 | train | 19,833 |
CHEMBL1293304 | CHEMBL1588765 | CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 78,826 | 1 | 27 | train | 19,834 |
CHEMBL1293304 | CHEMBL1588786 | C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(N(CC)CC)cc2)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 108,934 | 1 | 25 | train | 19,835 |
CHEMBL1293304 | CHEMBL1589299 | CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 47,466 | 1 | 36 | train | 19,836 |
CHEMBL1293304 | CHEMBL1589514 | COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,304 | 1 | 23 | train | 19,837 |
CHEMBL1293304 | CHEMBL1589659 | NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 61,708 | 1 | 31 | train | 19,838 |
CHEMBL1293304 | CHEMBL1592105 | O=C(Nc1ccccc1O)c1cccc(S(=O)(=O)Nc2ccccc2O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 59,088 | 1 | 27 | train | 19,839 |
CHEMBL1293304 | CHEMBL1592529 | Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccco1)O2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 32,128 | 1 | 22 | train | 19,840 |
CHEMBL1293304 | CHEMBL1593697 | CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 65,822 | 1 | 33 | train | 19,841 |
CHEMBL1293304 | CHEMBL1594490 | CCc1cc[n+](-c2[n-]c(=O)sc2C=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,683 | 1 | 16 | train | 19,842 |
CHEMBL1293304 | CHEMBL1594931 | CCOc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 55,316 | 1 | 24 | train | 19,843 |
CHEMBL1293304 | CHEMBL1595587 | O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 9,516 | 1 | 28 | train | 19,844 |
CHEMBL1293304 | CHEMBL1595909 | O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 24,385 | 1 | 20 | train | 19,845 |
CHEMBL1293304 | CHEMBL1596400 | CCN(CC)c1ccc2cc(C#N)c(=O)oc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 76,301 | 1 | 18 | train | 19,846 |
CHEMBL1293304 | CHEMBL1597974 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2c(cc1[N+](=O)[O-])OCO2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,026 | 1 | 28 | train | 19,847 |
CHEMBL1293304 | CHEMBL1598223 | CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 3,144 | 1 | 21 | train | 19,848 |
CHEMBL1293304 | CHEMBL1598570 | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 2,370 | 1 | 22 | train | 19,849 |
CHEMBL1293304 | CHEMBL1598843 | CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 53,480 | 1 | 26 | train | 19,850 |
CHEMBL1293304 | CHEMBL1599224 | CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,042 | 1 | 33 | train | 19,851 |
CHEMBL1293304 | CHEMBL1599761 | Oc1[nH]c2ccccc2c1N=Nc1cccc(Cl)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 125,323 | 1 | 19 | train | 19,852 |
CHEMBL1293304 | CHEMBL1600440 | O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 8,749 | 1 | 22 | train | 19,853 |
CHEMBL1293304 | CHEMBL1601175 | Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 229,528 | 1 | 24 | train | 19,854 |
CHEMBL1293304 | CHEMBL1601229 | COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-] | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 25,264 | 1 | 23 | train | 19,855 |
CHEMBL1293304 | CHEMBL1602489 | CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 57,309 | 1 | 25 | train | 19,856 |
CHEMBL1293304 | CHEMBL1602950 | CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 4,129 | 1 | 23 | train | 19,857 |
CHEMBL1293304 | CHEMBL1604408 | CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 17,593 | 1 | 32 | train | 19,858 |
CHEMBL1293304 | CHEMBL1605357 | CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 30,041 | 1 | 26 | train | 19,859 |
CHEMBL1293304 | CHEMBL1605463 | COc1ccc(C2CC(c3cccs3)=NN2c2ccc(C=O)cc2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,253 | 1 | 26 | train | 19,860 |
CHEMBL1293304 | CHEMBL1605770 | Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 83,959 | 1 | 30 | train | 19,861 |
CHEMBL1293304 | CHEMBL1606823 | O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 10,130 | 1 | 29 | train | 19,862 |
CHEMBL1293304 | CHEMBL1607263 | CCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 35,523 | 1 | 28 | train | 19,863 |
CHEMBL1293304 | CHEMBL1607380 | COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 9,282 | 1 | 28 | train | 19,864 |
CHEMBL1293304 | CHEMBL1608453 | O=C(CC1Nc2ccccc2NC1=O)Nc1cc(Cl)cc(Cl)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 152,120 | 1 | 23 | train | 19,865 |
CHEMBL1293304 | CHEMBL1608481 | COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 25,113 | 1 | 29 | train | 19,866 |
CHEMBL1293304 | CHEMBL1609128 | COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,457 | 1 | 27 | train | 19,867 |
CHEMBL1293304 | CHEMBL1610857 | CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(C)cc(C)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 65,481 | 1 | 28 | train | 19,868 |
CHEMBL1293304 | CHEMBL1612106 | c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 14,282 | 1 | 19 | train | 19,869 |
CHEMBL1293304 | CHEMBL1613004 | Oc1ccc(-c2cn3c(n2)SCC3)cc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 3,632 | 1 | 16 | train | 19,870 |
CHEMBL1293304 | CHEMBL1613515 | CCOC(=O)C1=C2NC(=O)c3ccccc3N2C(=O)C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 89,039 | 1 | 20 | train | 19,871 |
CHEMBL1293304 | CHEMBL166209 | O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 34,846 | 1 | 21 | train | 19,872 |
CHEMBL1293304 | CHEMBL1707818 | C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 30,699 | 1 | 27 | train | 19,873 |
CHEMBL1293304 | CHEMBL172350 | COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 93,141 | 1 | 23 | train | 19,874 |
CHEMBL1293304 | CHEMBL1732424 | COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 6,460 | 1 | 19 | train | 19,875 |
CHEMBL1293304 | CHEMBL175266 | Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 1,897 | 1 | 19 | train | 19,876 |
CHEMBL1293304 | CHEMBL1966852 | Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(CCCOC(C)C)c3nc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 140,569 | 1 | 33 | train | 19,877 |
CHEMBL1293304 | CHEMBL1966869 | CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 90,417 | 1 | 35 | train | 19,878 |
CHEMBL1293304 | CHEMBL1967103 | COc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c(OC)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,499 | 1 | 28 | train | 19,879 |
CHEMBL1293304 | CHEMBL1967734 | COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/Nc1ccccc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,003 | 1 | 26 | train | 19,880 |
CHEMBL1293304 | CHEMBL1968273 | Oc1c(Br)cc(Br)c(/C=N/n2c(S)nnc2-c2ccccc2)c1Br | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 8,488 | 1 | 24 | train | 19,881 |
CHEMBL1293304 | CHEMBL1968789 | C=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 40,583 | 1 | 25 | train | 19,882 |
CHEMBL1293304 | CHEMBL1968992 | Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccc(Br)o2)o1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,725 | 1 | 26 | train | 19,883 |
CHEMBL1293304 | CHEMBL1969046 | Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 68,583 | 1 | 33 | train | 19,884 |
CHEMBL1293304 | CHEMBL1970867 | O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 281,601 | 1 | 31 | train | 19,885 |
CHEMBL1293304 | CHEMBL1972621 | O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 176,248 | 1 | 30 | train | 19,886 |
CHEMBL1293304 | CHEMBL1976299 | C=CCc1cccc(/C=N/n2cnnc2)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 225,835 | 1 | 17 | train | 19,887 |
CHEMBL1293304 | CHEMBL1977043 | O=C(N/N=C/c1c(O)ccc2ccccc12)Nc1ccccc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 105,177 | 1 | 23 | train | 19,888 |
CHEMBL1293304 | CHEMBL1977082 | Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)[nH]n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 28,334 | 1 | 24 | train | 19,889 |
CHEMBL1293304 | CHEMBL1978236 | CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N\c1ccc(N(C)C)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,556 | 1 | 24 | train | 19,890 |
CHEMBL1293304 | CHEMBL1978903 | CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1nc[nH]n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 58,658 | 1 | 26 | train | 19,891 |
CHEMBL1293304 | CHEMBL1981657 | N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-] | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 29,930 | 1 | 24 | train | 19,892 |
CHEMBL1293304 | CHEMBL1982681 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 164,665 | 1 | 27 | train | 19,893 |
CHEMBL1293304 | CHEMBL1983389 | COc1ccc(/C=N/N=C2/CC(C)(C)Cc3nnc(O)cc32)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 41,435 | 1 | 24 | train | 19,894 |
CHEMBL1293304 | CHEMBL1986342 | O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 1,066 | 1 | 16 | train | 19,895 |
CHEMBL1293304 | CHEMBL1986418 | Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 48,713 | 1 | 29 | train | 19,896 |
CHEMBL1293304 | CHEMBL1987928 | O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,165 | 1 | 18 | train | 19,897 |
CHEMBL1293304 | CHEMBL1989090 | C(=N/Nc1nc2ccccc2[nH]1)\c1ccccn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 72,917 | 1 | 18 | train | 19,898 |
CHEMBL1293304 | CHEMBL1989662 | Cc1cc(C)nc(NNC2=CC(=O)CC(C)(C)C2)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 84,619 | 1 | 19 | train | 19,899 |
CHEMBL1293304 | CHEMBL1990742 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 85,093 | 1 | 38 | train | 19,900 |
CHEMBL1293304 | CHEMBL1995336 | CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 280,702 | 1 | 20 | train | 19,901 |
CHEMBL1293304 | CHEMBL1997990 | O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,168 | 1 | 24 | train | 19,902 |
CHEMBL1293304 | CHEMBL1998057 | COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 54,590 | 1 | 25 | train | 19,903 |
CHEMBL1293304 | CHEMBL1998521 | C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccccn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 23,307 | 1 | 21 | train | 19,904 |
CHEMBL1293304 | CHEMBL2000039 | O=C1CCC/C(=N/NC(=O)c2sc3ccccc3c2Cl)C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 22,019 | 1 | 21 | train | 19,905 |
CHEMBL1293304 | CHEMBL2001481 | CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,697 | 1 | 23 | train | 19,906 |
CHEMBL1293304 | CHEMBL2001761 | Oc1ccc(/C=N/N2CCCCC2)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,286 | 1 | 17 | train | 19,907 |
CHEMBL1293304 | CHEMBL2003651 | O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 117,099 | 1 | 32 | train | 19,908 |
CHEMBL1293304 | CHEMBL2004322 | N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccsc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 81,635 | 1 | 19 | train | 19,909 |
CHEMBL1293304 | CHEMBL2006740 | CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,250 | 1 | 24 | train | 19,910 |
CHEMBL1293304 | CHEMBL2007077 | O=C1CSC(=S)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,595 | 1 | 19 | train | 19,911 |
CHEMBL1293304 | CHEMBL201289 | O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 9,807 | 1 | 17 | train | 19,912 |
CHEMBL1293304 | CHEMBL212827 | Cc1ccc(C)n1-c1ccc(C(=O)O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,945 | 1 | 16 | train | 19,913 |
CHEMBL1293304 | CHEMBL233149 | N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 31,930 | 1 | 23 | train | 19,914 |
CHEMBL1293304 | CHEMBL239103 | NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 17,144 | 1 | 24 | train | 19,915 |
CHEMBL1293304 | CHEMBL246446 | O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,508 | 1 | 23 | train | 19,916 |
CHEMBL1293304 | CHEMBL252417 | Cc1nnc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)[nH]1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 38,438 | 1 | 25 | train | 19,917 |
CHEMBL1293304 | CHEMBL257359 | CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,021 | 1 | 22 | train | 19,918 |
CHEMBL1293304 | CHEMBL269410 | Nc1cccc2c1C(=O)N(c1ccccc1)C2=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 17,023 | 1 | 18 | train | 19,919 |
CHEMBL1293304 | CHEMBL278037 | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,004 | 1 | 19 | train | 19,920 |
CHEMBL1293304 | CHEMBL27871 | CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,111 | 1 | 30 | train | 19,921 |
CHEMBL1293304 | CHEMBL297453 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,892 | 1 | 33 | train | 19,922 |
CHEMBL1293304 | CHEMBL305978 | c1coc(-c2nc3ccccc3nc2-c2ccco2)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,557 | 1 | 20 | train | 19,923 |
CHEMBL1293304 | CHEMBL3145010 | COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,142 | 1 | 19 | train | 19,924 |
CHEMBL1293304 | CHEMBL3145161 | O=c1[nH][nH]c2cc(=O)n(-c3ccc(Cl)cc3)nc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 15,414 | 1 | 18 | train | 19,925 |
CHEMBL1293304 | CHEMBL3187985 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,913 | 1 | 43 | train | 19,926 |
CHEMBL1293304 | CHEMBL3188273 | CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 36,265 | 1 | 33 | train | 19,927 |
CHEMBL1293304 | CHEMBL3189592 | Cc1nnc(O)nc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 168,653 | 1 | 21 | train | 19,928 |
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