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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL6152 | CHEMBL258632 | COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 89,100 | 1 | 36 | train | 890,843 |
CHEMBL6152 | CHEMBL259223 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 15,000 | 1 | 33 | train | 890,844 |
CHEMBL6152 | CHEMBL260079 | COc1cc(/C=C/C(=O)C(=Cc2ccc(O)cc2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 4,390 | 1 | 35 | train | 890,845 |
CHEMBL6152 | CHEMBL264938 | 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 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 2,330 | 1 | 33 | train | 890,846 |
CHEMBL6152 | CHEMBL274826 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 85,900 | 1 | 21 | train | 890,847 |
CHEMBL6152 | CHEMBL286494 | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 7,500 | 1 | 38 | train | 890,848 |
CHEMBL6152 | CHEMBL288114 | O=C(O)c1cc(O)c(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 4,430 | 1 | 12 | train | 890,849 |
CHEMBL6152 | 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 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 2,580 | 1 | 33 | train | 890,850 |
CHEMBL6152 | CHEMBL3142202 | CN1CCN(NCCN2c3ccccc3Sc3ccccc32)CC1.Cl.Cl | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 16,000 | 1 | 26 | train | 890,851 |
CHEMBL6152 | CHEMBL320295 | COc1ccc(/C=C/C(=O)O)cc1OC | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 251,000 | 1 | 15 | train | 890,852 |
CHEMBL6152 | CHEMBL324842 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 210 | 1 | 26 | train | 890,853 |
CHEMBL6152 | CHEMBL32749 | COc1cc(/C=C/C(=O)O)ccc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 6,875 | 1 | 14 | train | 890,854 |
CHEMBL6152 | CHEMBL328710 | CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 84.4 | 1 | 20 | train | 890,855 |
CHEMBL6152 | CHEMBL330529 | CNc1ccc(-c2nc3ccc(C)cc3s2)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 300 | 1 | 18 | train | 890,856 |
CHEMBL6152 | CHEMBL3593252 | CN(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 290.2 | 1 | 26 | train | 890,857 |
CHEMBL6152 | CHEMBL3593893 | CN(C)c1ccc(/C=C2\C(=O)Nc3ncccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 124.3 | 1 | 20 | train | 890,858 |
CHEMBL6152 | CHEMBL3593894 | CN(C)c1ccc(/C=C2\C(=O)Nc3ccc(O)cc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 407.1 | 1 | 21 | train | 890,859 |
CHEMBL6152 | CHEMBL3593895 | CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 144.4 | 1 | 27 | train | 890,860 |
CHEMBL6152 | CHEMBL3593896 | COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 114.5 | 1 | 29 | train | 890,861 |
CHEMBL6152 | CHEMBL3593897 | CN(C)c1ccc(/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 149.8 | 1 | 26 | train | 890,862 |
CHEMBL6152 | CHEMBL3593898 | CCOC(=O)N1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 342.6 | 1 | 25 | train | 890,863 |
CHEMBL6152 | CHEMBL3593899 | CN(C)c1ccc(/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 350.2 | 1 | 27 | train | 890,864 |
CHEMBL6152 | CHEMBL3593900 | COc1ccc(CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 79.5 | 1 | 29 | train | 890,865 |
CHEMBL6152 | CHEMBL3593901 | O=C1Nc2ccccc2/C1=C/C=C/c1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 206.7 | 1 | 19 | train | 890,866 |
CHEMBL6152 | CHEMBL3593902 | COc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 61.1 | 1 | 21 | train | 890,867 |
CHEMBL6152 | CHEMBL3593903 | CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 40.7 | 1 | 22 | train | 890,868 |
CHEMBL6152 | CHEMBL3593904 | CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 11.5 | 1 | 22 | train | 890,869 |
CHEMBL6152 | CHEMBL3593905 | CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccc(O)cc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 54 | 1 | 23 | train | 890,870 |
CHEMBL6152 | CHEMBL3593906 | O=C1/C(=C\C=C\c2ccccc2)c2ccccc2N1Cc1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 226.9 | 1 | 26 | train | 890,871 |
CHEMBL6152 | CHEMBL3593907 | COc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 72.5 | 1 | 28 | train | 890,872 |
CHEMBL6152 | CHEMBL3593908 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(C)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 63.7 | 1 | 23 | train | 890,873 |
CHEMBL6152 | CHEMBL3593909 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 40.9 | 1 | 29 | train | 890,874 |
CHEMBL6152 | CHEMBL3593910 | COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 54.6 | 1 | 31 | train | 890,875 |
CHEMBL6152 | CHEMBL3593911 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 4.2 | 1 | 32 | train | 890,876 |
CHEMBL6152 | CHEMBL3593912 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 92 | 1 | 28 | train | 890,877 |
CHEMBL6152 | CHEMBL3593913 | CCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 45.3 | 1 | 27 | train | 890,878 |
CHEMBL6152 | CHEMBL3593914 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 68.3 | 1 | 29 | train | 890,879 |
CHEMBL6152 | CHEMBL3593915 | COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 29.8 | 1 | 31 | train | 890,880 |
CHEMBL6152 | CHEMBL3593916 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc(N)cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 43.6 | 1 | 30 | train | 890,881 |
CHEMBL6152 | CHEMBL3593917 | CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 68.1 | 1 | 28 | train | 890,882 |
CHEMBL6152 | CHEMBL3593918 | Nc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 44.8 | 1 | 20 | train | 890,883 |
CHEMBL6152 | CHEMBL3593919 | O=C1Nc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 621.8 | 1 | 20 | train | 890,884 |
CHEMBL6152 | CHEMBL3593920 | O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 482.9 | 1 | 27 | train | 890,885 |
CHEMBL6152 | CHEMBL3593921 | O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 959.3 | 1 | 27 | train | 890,886 |
CHEMBL6152 | CHEMBL3593922 | O=C1Nc2ccccc2/C1=C/C=C/c1ccc([N+](=O)[O-])cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 14.6 | 1 | 22 | train | 890,887 |
CHEMBL6152 | CHEMBL3593923 | O=C1Nc2ccccc2/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 211.4 | 1 | 22 | train | 890,888 |
CHEMBL6152 | CHEMBL3593924 | O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 25 | 1 | 29 | train | 890,889 |
CHEMBL6152 | CHEMBL3593925 | O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 192.7 | 1 | 29 | train | 890,890 |
CHEMBL6152 | CHEMBL3593926 | COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 12.9 | 1 | 31 | train | 890,891 |
CHEMBL6152 | CHEMBL3593927 | COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 81.9 | 1 | 31 | train | 890,892 |
CHEMBL6152 | CHEMBL3593928 | COc1cccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 3.8 | 1 | 31 | train | 890,893 |
CHEMBL6152 | CHEMBL3593929 | COc1cccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 64.7 | 1 | 31 | train | 890,894 |
CHEMBL6152 | CHEMBL3593930 | COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 3.5 | 1 | 33 | train | 890,895 |
CHEMBL6152 | CHEMBL3593931 | COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 53.3 | 1 | 33 | train | 890,896 |
CHEMBL6152 | CHEMBL3593932 | O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 2.1 | 1 | 33 | train | 890,897 |
CHEMBL6152 | CHEMBL3593933 | O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 76.1 | 1 | 33 | train | 890,898 |
CHEMBL6152 | CHEMBL3593934 | O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCC[18F])cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 8.9 | 1 | 33 | train | 890,899 |
CHEMBL6152 | CHEMBL36327 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 9,800 | 1 | 32 | train | 890,900 |
CHEMBL6152 | CHEMBL3639628 | O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 1,350 | 1 | 21 | train | 890,901 |
CHEMBL6152 | CHEMBL3663938 | Oc1ccc(-c2cc(Br)c(-c3ccc(O)c(O)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 697 | 1 | 22 | train | 890,902 |
CHEMBL6152 | CHEMBL3663940 | Oc1ccc(-c2ncc(-c3cc(O)c(O)cc3Br)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 224 | 1 | 22 | train | 890,903 |
CHEMBL6152 | CHEMBL3663941 | Oc1ccc(-c2nsc(-c3ccc(O)c(O)c3)n2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 106.5 | 1 | 21 | train | 890,904 |
CHEMBL6152 | CHEMBL3663942 | Oc1ccc(-c2ccc(-c3cc(O)c(O)c(O)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 283 | 1 | 22 | train | 890,905 |
CHEMBL6152 | CHEMBL3663943 | O=C(Nc1cc(O)c(O)cc1Br)c1ccc(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 1,260 | 1 | 20 | train | 890,906 |
CHEMBL6152 | CHEMBL3663944 | O=C(Nc1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 813 | 1 | 20 | train | 890,907 |
CHEMBL6152 | CHEMBL3663945 | Oc1ccc(-c2nc3cc(O)c(O)cc3o2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 1,640 | 1 | 19 | train | 890,908 |
CHEMBL6152 | CHEMBL3663946 | Oc1ccc(-c2nnc(-c3cc(O)c(O)cc3O)o2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 370 | 1 | 22 | train | 890,909 |
CHEMBL6152 | CHEMBL3663947 | Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 105 | 1 | 21 | train | 890,910 |
CHEMBL6152 | CHEMBL3663948 | Oc1ccc(-c2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 3,100 | 1 | 29 | train | 890,911 |
CHEMBL6152 | CHEMBL3663949 | Oc1ccc(-c2ccc(Br)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 506 | 1 | 14 | train | 890,912 |
CHEMBL6152 | CHEMBL3663950 | Oc1ccc(-c2nnc(-c3cc(O)c(O)cc3Br)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 135 | 1 | 22 | train | 890,913 |
CHEMBL6152 | CHEMBL3663951 | Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)o2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 466 | 1 | 21 | train | 890,914 |
CHEMBL6152 | CHEMBL3663952 | Oc1ccc(-c2cn(-c3ccc(O)c(O)c3)nn2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 697 | 1 | 21 | train | 890,915 |
CHEMBL6152 | CHEMBL3663953 | Oc1ccc(-c2ncc(Br)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 765 | 1 | 14 | train | 890,916 |
CHEMBL6152 | CHEMBL3663954 | Oc1ccc(-c2cnc(-c3ccc(O)c(O)c3)o2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 659 | 1 | 21 | train | 890,917 |
CHEMBL6152 | CHEMBL3663955 | Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 270 | 1 | 21 | train | 890,918 |
CHEMBL6152 | CHEMBL3663956 | COc1cc(-c2nnc(-c3cc(O)c(O)cc3I)s2)ccc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 219 | 1 | 23 | train | 890,919 |
CHEMBL6152 | CHEMBL3663957 | Oc1ccc(-c2ccc(-c3cc(O)c(O)c(I)c3)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 330 | 1 | 22 | train | 890,920 |
CHEMBL6152 | CHEMBL3663958 | Oc1ccc(-c2cnc(-c3cc(O)c(O)cc3Br)s2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 177 | 1 | 22 | train | 890,921 |
CHEMBL6152 | CHEMBL3663959 | CC(=O)Oc1ccc(-c2nnc(-c3cc(OC(C)=O)c(OC(C)=O)cc3I)s2)cc1OC(C)=O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 330 | 1 | 34 | train | 890,922 |
CHEMBL6152 | CHEMBL3663960 | Oc1ccc(-c2cnc(-c3cc(O)c(O)cc3Br)o2)cc1O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 639 | 1 | 22 | train | 890,923 |
CHEMBL6152 | CHEMBL3663961 | O=[N+]([O-])c1cc(O)c(O)cc1Cc1cc(O)c(O)cc1[N+](=O)[O-] | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 970 | 1 | 23 | train | 890,924 |
CHEMBL6152 | CHEMBL3663962 | N#Cc1cc(O)c(O)cc1Cc1ccc(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 1,200 | 1 | 19 | train | 890,925 |
CHEMBL6152 | CHEMBL3663963 | O=[N+]([O-])c1cc(O)c(O)cc1Cc1ccc(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 1,700 | 1 | 20 | train | 890,926 |
CHEMBL6152 | CHEMBL3663964 | O=C(/C=C/c1cc(O)c(O)cc1Br)c1ccc(O)c(O)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 890 | 1 | 21 | train | 890,927 |
CHEMBL6152 | CHEMBL374478 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 26,650 | 1 | 59 | train | 890,928 |
CHEMBL6152 | CHEMBL38 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 3,000 | 1 | 22 | train | 890,929 |
CHEMBL6152 | CHEMBL386630 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 96,800 | 1 | 21 | train | 890,930 |
CHEMBL6152 | CHEMBL38714 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 4,300 | 1 | 42 | train | 890,931 |
CHEMBL6152 | CHEMBL3889741 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cccc(Cl)c2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 36 | 1 | 29 | train | 890,932 |
CHEMBL6152 | CHEMBL3889797 | Cc1cccc(Oc2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 91 | 1 | 29 | train | 890,933 |
CHEMBL6152 | CHEMBL3890252 | Cc1cccc(C)c1Cc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 398 | 1 | 30 | train | 890,934 |
CHEMBL6152 | CHEMBL3890440 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cn2cccn2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 256 | 1 | 27 | train | 890,935 |
CHEMBL6152 | CHEMBL3892786 | N#Cc1cccc(Cc2cccc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 31 | 1 | 30 | train | 890,936 |
CHEMBL6152 | CHEMBL3894538 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Nc2ccccc2)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 76 | 1 | 28 | train | 890,937 |
CHEMBL6152 | CHEMBL3896453 | O=C(NCCc1c[nH]c2ccc(-c3ccccc3)cc12)c1ccc(Cc2cccc(F)c2)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 537 | 1 | 34 | train | 890,938 |
CHEMBL6152 | CHEMBL3898223 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cc(F)ccc2F)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 49 | 1 | 30 | train | 890,939 |
CHEMBL6152 | CHEMBL3898561 | O=C(NCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cc(F)cc(F)c2)cc1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 242 | 1 | 29 | train | 890,940 |
CHEMBL6152 | CHEMBL3901751 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2ccc(C(F)(F)F)cc2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 103 | 1 | 32 | train | 890,941 |
CHEMBL6152 | CHEMBL3902249 | O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2cccc(F)c2)c1 | MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA | P37840 | 17 | 1 | 29 | train | 890,942 |
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