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 | CHEMBL3189823 | O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 24,837 | 1 | 20 | train | 19,929 |
CHEMBL1293304 | CHEMBL3189865 | Clc1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Br | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 59,407 | 1 | 20 | train | 19,930 |
CHEMBL1293304 | CHEMBL3190340 | Cc1cc(=O)n2c(n1)/C(=N\Nc1ccccc1)C(=O)N2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 374 | 1 | 20 | train | 19,931 |
CHEMBL1293304 | CHEMBL3190610 | Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3ccc(O)cc3O)c2O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 76,906 | 1 | 27 | train | 19,932 |
CHEMBL1293304 | CHEMBL3190891 | COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,390 | 1 | 23 | train | 19,933 |
CHEMBL1293304 | CHEMBL3190986 | O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,213 | 1 | 28 | train | 19,934 |
CHEMBL1293304 | CHEMBL3191029 | O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 86,127 | 1 | 21 | train | 19,935 |
CHEMBL1293304 | CHEMBL3191157 | O=C(N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 148,841 | 1 | 25 | train | 19,936 |
CHEMBL1293304 | CHEMBL3191304 | O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 23,980 | 1 | 27 | train | 19,937 |
CHEMBL1293304 | CHEMBL3191714 | Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 71,231 | 1 | 24 | train | 19,938 |
CHEMBL1293304 | CHEMBL3191733 | CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 28,894 | 1 | 31 | train | 19,939 |
CHEMBL1293304 | CHEMBL3191841 | CSc1nncc(/C(C)=N\Nc2ccccc2)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 41,316 | 1 | 18 | train | 19,940 |
CHEMBL1293304 | CHEMBL3192451 | COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,066 | 1 | 25 | train | 19,941 |
CHEMBL1293304 | CHEMBL3192454 | O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 30,068 | 1 | 22 | train | 19,942 |
CHEMBL1293304 | CHEMBL3192541 | CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 15,036 | 1 | 27 | train | 19,943 |
CHEMBL1293304 | CHEMBL3192693 | Cc1cc(O)nc(N/N=C/c2ccc(O)c(O)c2)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 99,254 | 1 | 19 | train | 19,944 |
CHEMBL1293304 | CHEMBL3192999 | Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2CCO | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 205,567 | 1 | 27 | train | 19,945 |
CHEMBL1293304 | CHEMBL3193269 | CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 44,590 | 1 | 25 | train | 19,946 |
CHEMBL1293304 | CHEMBL3193300 | CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 39,262 | 1 | 23 | train | 19,947 |
CHEMBL1293304 | CHEMBL3193785 | CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,587 | 1 | 22 | train | 19,948 |
CHEMBL1293304 | CHEMBL3194441 | O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc2c(c1)OCO2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 127,028 | 1 | 25 | train | 19,949 |
CHEMBL1293304 | CHEMBL3194876 | Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 71,360 | 1 | 21 | train | 19,950 |
CHEMBL1293304 | CHEMBL3195281 | CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 35,375 | 1 | 18 | train | 19,951 |
CHEMBL1293304 | CHEMBL3195360 | CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 213,321 | 1 | 23 | train | 19,952 |
CHEMBL1293304 | CHEMBL3195671 | C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 6,503 | 1 | 29 | train | 19,953 |
CHEMBL1293304 | CHEMBL3196837 | Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 50,036 | 1 | 19 | train | 19,954 |
CHEMBL1293304 | CHEMBL3196884 | O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)ccc1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 31,026 | 1 | 27 | train | 19,955 |
CHEMBL1293304 | CHEMBL3197005 | COc1cc(/C=N/Nc2nc(O)nnc2C)cc([N+](=O)[O-])c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,981 | 1 | 23 | train | 19,956 |
CHEMBL1293304 | CHEMBL3197324 | C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,898 | 1 | 22 | train | 19,957 |
CHEMBL1293304 | CHEMBL3197557 | Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,886 | 1 | 23 | train | 19,958 |
CHEMBL1293304 | CHEMBL3198213 | N=C(N)NNc1ccc(N=NC(N)=S)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 76,496 | 1 | 16 | train | 19,959 |
CHEMBL1293304 | CHEMBL3198643 | CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n1-c1ccc(F)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 1,572 | 1 | 40 | train | 19,960 |
CHEMBL1293304 | CHEMBL3198930 | COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3O)s2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 124,762 | 1 | 30 | train | 19,961 |
CHEMBL1293304 | CHEMBL3199002 | COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 56,817 | 1 | 20 | train | 19,962 |
CHEMBL1293304 | CHEMBL3199468 | O=C(NNC(=O)c1ccccc1[N+](=O)[O-])/C(O)=C/C(=O)c1ccccc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 69,973 | 1 | 26 | train | 19,963 |
CHEMBL1293304 | CHEMBL3207893 | COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 219,988 | 1 | 35 | train | 19,964 |
CHEMBL1293304 | CHEMBL3208790 | Cc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 32,562 | 1 | 22 | train | 19,965 |
CHEMBL1293304 | CHEMBL3210094 | COc1cccc(/C=N/NC(=O)c2ccc(O)nn2)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 31,704 | 1 | 21 | train | 19,966 |
CHEMBL1293304 | CHEMBL3211960 | CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 26,756 | 1 | 37 | train | 19,967 |
CHEMBL1293304 | CHEMBL3212362 | COc1ccccc1OCC(=O)N/N=C/c1c(O)ccc2ccccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 228,429 | 1 | 26 | train | 19,968 |
CHEMBL1293304 | CHEMBL3212916 | COc1ccc(C2CC(=O)C(/C=N/CCCO)=C(O)C2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 34,768 | 1 | 22 | train | 19,969 |
CHEMBL1293304 | CHEMBL3213389 | O=C(N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 49,520 | 1 | 25 | train | 19,970 |
CHEMBL1293304 | CHEMBL3216654 | COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 42,526 | 1 | 21 | train | 19,971 |
CHEMBL1293304 | CHEMBL36654 | CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,837 | 1 | 21 | train | 19,972 |
CHEMBL1293304 | CHEMBL372420 | CCOC(=O)c1cnc2nc(C)ccc2c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,678 | 1 | 17 | train | 19,973 |
CHEMBL1293304 | CHEMBL391877 | COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 549 | 1 | 27 | train | 19,974 |
CHEMBL1293304 | CHEMBL39947 | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,605 | 1 | 19 | train | 19,975 |
CHEMBL1293304 | CHEMBL405110 | CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-] | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 186,681 | 1 | 21 | train | 19,976 |
CHEMBL1293304 | CHEMBL410063 | CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,719 | 1 | 32 | train | 19,977 |
CHEMBL1293304 | CHEMBL418068 | O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 29,176 | 1 | 21 | train | 19,978 |
CHEMBL1293304 | CHEMBL449081 | CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,174 | 1 | 18 | train | 19,979 |
CHEMBL1293304 | CHEMBL456295 | COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3ccnc(c13)C2=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 28,614 | 1 | 28 | train | 19,980 |
CHEMBL1293304 | CHEMBL463563 | COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 48,026 | 1 | 26 | train | 19,981 |
CHEMBL1293304 | CHEMBL470881 | COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 68,553 | 1 | 26 | train | 19,982 |
CHEMBL1293304 | CHEMBL483531 | COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 30,968 | 1 | 21 | train | 19,983 |
CHEMBL1293304 | CHEMBL489621 | COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 14,438 | 1 | 26 | train | 19,984 |
CHEMBL1293304 | CHEMBL495123 | Cc1nc(-c2ccc(O)c(O)c2)cs1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 36,646 | 1 | 14 | train | 19,985 |
CHEMBL1293304 | CHEMBL496 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 45,445 | 1 | 21 | train | 19,986 |
CHEMBL1293304 | CHEMBL511385 | CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 52,853 | 1 | 21 | train | 19,987 |
CHEMBL1293304 | CHEMBL515248 | COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 10,857 | 1 | 33 | train | 19,988 |
CHEMBL1293304 | CHEMBL52 | CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 26,111 | 1 | 22 | train | 19,989 |
CHEMBL1293304 | CHEMBL522983 | C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 15,805 | 1 | 33 | train | 19,990 |
CHEMBL1293304 | CHEMBL538542 | CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,560 | 1 | 23 | train | 19,991 |
CHEMBL1293304 | CHEMBL542700 | Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 108,546 | 1 | 20 | train | 19,992 |
CHEMBL1293304 | CHEMBL585654 | CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1CC1CCCO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,316 | 1 | 26 | train | 19,993 |
CHEMBL1293304 | CHEMBL66854 | Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 42,851 | 1 | 20 | train | 19,994 |
CHEMBL1293304 | CHEMBL66953 | O=c1c(O)cccc2cc(O)c(O)c(O)c12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 6,569 | 1 | 16 | train | 19,995 |
CHEMBL1293304 | CHEMBL66966 | O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,604 | 1 | 26 | train | 19,996 |
CHEMBL1293304 | CHEMBL927 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 49,794 | 1 | 26 | train | 19,997 |
CHEMBL1293311 | CHEMBL1162110 | O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 9,540 | 1 | 31 | train | 20,106 |
CHEMBL1293311 | CHEMBL1172192 | COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 13,000 | 1 | 49 | train | 20,107 |
CHEMBL1293311 | CHEMBL1200467 | O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 6,310 | 1 | 55 | train | 20,108 |
CHEMBL1293311 | CHEMBL1299355 | O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,300 | 1 | 33 | train | 20,109 |
CHEMBL1293311 | CHEMBL1299634 | CC(/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 16,200 | 1 | 26 | train | 20,110 |
CHEMBL1293311 | CHEMBL1300115 | O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)Nc1ccc(C(=O)O)c(O)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 25,500 | 1 | 27 | train | 20,111 |
CHEMBL1293311 | CHEMBL1300637 | COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,600 | 1 | 37 | train | 20,112 |
CHEMBL1293311 | CHEMBL1301353 | COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 22,700 | 1 | 29 | train | 20,113 |
CHEMBL1293311 | CHEMBL1303580 | O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 13,300 | 1 | 36 | train | 20,114 |
CHEMBL1293311 | CHEMBL1304374 | COc1cc(Cl)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 4,810 | 1 | 35 | train | 20,115 |
CHEMBL1293311 | CHEMBL1304529 | O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,000 | 1 | 31 | train | 20,116 |
CHEMBL1293311 | CHEMBL1305092 | O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 13,100 | 1 | 28 | train | 20,117 |
CHEMBL1293311 | CHEMBL1308055 | Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 6,320 | 1 | 29 | train | 20,118 |
CHEMBL1293311 | CHEMBL1308594 | COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 15,400 | 1 | 28 | train | 20,119 |
CHEMBL1293311 | CHEMBL1308999 | O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 24,500 | 1 | 34 | train | 20,120 |
CHEMBL1293311 | CHEMBL1309484 | CCCCCCCCCCCCCCCC[n+]1ccn(CC(C)=O)c1.[Br-] | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,400 | 1 | 26 | train | 20,121 |
CHEMBL1293311 | CHEMBL1309643 | O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,900 | 1 | 35 | train | 20,122 |
CHEMBL1293311 | CHEMBL1311708 | O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 13,600 | 1 | 27 | train | 20,123 |
CHEMBL1293311 | CHEMBL1312200 | O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1C(=O)O | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,400 | 1 | 33 | train | 20,124 |
CHEMBL1293311 | CHEMBL1312212 | COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 11,900 | 1 | 34 | train | 20,125 |
CHEMBL1293311 | CHEMBL1312241 | COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccccc1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 19,800 | 1 | 34 | train | 20,126 |
CHEMBL1293311 | CHEMBL1313127 | CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 11,300 | 1 | 28 | train | 20,127 |
CHEMBL1293311 | CHEMBL1313807 | Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 21,300 | 1 | 28 | train | 20,128 |
CHEMBL1293311 | CHEMBL1319003 | COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4ccccc4c3Cl)cc2)nc(OC)n1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 16,500 | 1 | 36 | train | 20,129 |
CHEMBL1293311 | CHEMBL1324729 | CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=N)N21 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 16,800 | 1 | 35 | train | 20,130 |
CHEMBL1293311 | CHEMBL1326647 | O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 8,830 | 1 | 33 | train | 20,131 |
CHEMBL1293311 | CHEMBL1327017 | O=C(Nc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1)c1ccccc1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 6,360 | 1 | 39 | train | 20,132 |
CHEMBL1293311 | CHEMBL1328027 | CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 22,800 | 1 | 34 | train | 20,133 |
CHEMBL1293311 | CHEMBL1328774 | Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 20,400 | 1 | 33 | train | 20,134 |
CHEMBL1293311 | CHEMBL1329141 | COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1 | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 12,600 | 1 | 25 | train | 20,135 |
CHEMBL1293311 | CHEMBL1329425 | Cc1oc2c(cc(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc32)c1C(=O)O | MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYT... | Q6QLK5 | 14,800 | 1 | 30 | train | 20,136 |
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