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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL6084 | CHEMBL1947062 | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 398.11 | 1 | 28 | train | 884,822 |
CHEMBL6084 | CHEMBL1947205 | O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,995.26 | 1 | 28 | train | 884,823 |
CHEMBL6084 | CHEMBL1947206 | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 100 | 1 | 26 | train | 884,824 |
CHEMBL6084 | CHEMBL2024087 | OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 12.8 | 1 | 18 | train | 884,825 |
CHEMBL6084 | CHEMBL2024089 | CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 22 | 1 | 22 | train | 884,826 |
CHEMBL6084 | CHEMBL2312564 | Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,506.78 | 1 | 15 | train | 884,827 |
CHEMBL6084 | CHEMBL2312565 | C[C@H](CCOc1nccn1C)N(C)C | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 44.835 | 1 | 14 | train | 884,828 |
CHEMBL6084 | CHEMBL2312568 | C[C@H](CCOC(=O)N(C)C)N(C)C | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 79.215 | 1 | 13 | train | 884,829 |
CHEMBL6084 | CHEMBL265941 | C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,200 | 1 | 15 | train | 884,830 |
CHEMBL6084 | CHEMBL3 | CN1CCC[C@H]1c1cccnc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 316.23 | 1 | 12 | train | 884,831 |
CHEMBL6084 | CHEMBL309804 | N=C1NCCN1Cc1ccc(Cl)nc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 18 | 1 | 14 | train | 884,832 |
CHEMBL6084 | CHEMBL3219576 | CC(C)N1CCC(=NO)CC1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 10,471.29 | 1 | 11 | train | 884,833 |
CHEMBL6084 | CHEMBL3219577 | Fc1ccc(F)c(NN=C2CCN(CCc3ccccc3)CC2)c1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 89.13 | 1 | 24 | train | 884,834 |
CHEMBL6084 | CHEMBL3219578 | CN1[C@@H]2CC[C@H]1C/C(=N\Nc1ccccc1Cl)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 204.17 | 1 | 18 | train | 884,835 |
CHEMBL6084 | CHEMBL3616575 | c1ccc(CN2CCCN(c3cccnc3)CC2)cc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 159.245 | 1 | 20 | train | 884,836 |
CHEMBL6084 | CHEMBL3616577 | c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 19.975 | 1 | 22 | train | 884,837 |
CHEMBL6084 | CHEMBL406819 | O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 970 | 1 | 17 | train | 884,838 |
CHEMBL6084 | CHEMBL451432 | N#C/N=C1\SCCN1Cc1ccc(Cl)nc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 220 | 1 | 16 | train | 884,839 |
CHEMBL6084 | CHEMBL452172 | CCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 125.89 | 1 | 26 | train | 884,840 |
CHEMBL6084 | CHEMBL489015 | c1ccc2c(c1)CCc1ccccc1C2OC1CCNCC1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 3,162.28 | 1 | 22 | train | 884,841 |
CHEMBL6084 | CHEMBL489034 | CCCN1CCC(OC2c3ccccc3CCc3ccccc32)CC1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 630.96 | 1 | 25 | train | 884,842 |
CHEMBL6084 | CHEMBL490442 | N/C(CCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2)=N\O | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,258.93 | 1 | 30 | train | 884,843 |
CHEMBL6084 | CHEMBL490643 | N=C(N)NCCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 501.19 | 1 | 30 | train | 884,844 |
CHEMBL6084 | CHEMBL490843 | C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 63.1 | 1 | 26 | train | 884,845 |
CHEMBL6084 | CHEMBL490849 | N#CCCN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,000 | 1 | 28 | train | 884,846 |
CHEMBL6084 | CHEMBL491860 | Cc1cccc2c1CCc1ccccc1C2OC1CC2CCC(C1)N2C | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 316.23 | 1 | 26 | train | 884,847 |
CHEMBL6084 | CHEMBL491861 | c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 100 | 1 | 31 | train | 884,848 |
CHEMBL6084 | CHEMBL522249 | CN1C2CCC1CC(OC(=O)COC1c3ccccc3CCc3ccccc31)C2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 100 | 1 | 29 | train | 884,849 |
CHEMBL6084 | CHEMBL522580 | CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 1,584.89 | 1 | 23 | train | 884,850 |
CHEMBL6084 | CHEMBL522981 | Cc1ccc2c(c1)C(OC1CC3CCC(C1)N3C)c1ccccc1CC2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 125.89 | 1 | 26 | train | 884,851 |
CHEMBL6084 | CHEMBL523130 | c1ccc2c(c1)CCc1ccccc1C2OC1CC2CCC(C1)N2 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 316.23 | 1 | 24 | train | 884,852 |
CHEMBL6084 | CHEMBL6623 | Clc1ccc(C2CC3CCC2N3)cn1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 0.3 | 1 | 14 | train | 884,853 |
CHEMBL6084 | CHEMBL667 | CC(=O)OCC[N+](C)(C)C | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 4,735.925 | 1 | 10 | train | 884,854 |
CHEMBL6084 | CHEMBL71046 | N=C1SCCN1Cc1ccc(Cl)nc1 | MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEIL | P58154 | 16 | 1 | 14 | train | 884,855 |
CHEMBL6091 | CHEMBL1288589 | Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 193,000 | 1 | 18 | train | 884,905 |
CHEMBL6091 | CHEMBL1290648 | Cc1cn([C@H]2C[C@H](NC(=O)C(N)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 37,000 | 1 | 25 | train | 884,906 |
CHEMBL6091 | CHEMBL1765094 | Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 141,500 | 1 | 25 | train | 884,907 |
CHEMBL6091 | CHEMBL1765476 | O=C(O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 68,000 | 1 | 25 | train | 884,908 |
CHEMBL6091 | CHEMBL1765477 | Cc1cn([C@H]2C[C@@H](O)[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 206,000 | 1 | 25 | train | 884,909 |
CHEMBL6091 | CHEMBL1765478 | Cc1cn([C@H]2C=C[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 250,000 | 1 | 24 | train | 884,910 |
CHEMBL6091 | CHEMBL1765479 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)OP(=O)(O)O)[C@H]1O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 27 | 1 | 46 | train | 884,911 |
CHEMBL6091 | CHEMBL2206660 | O=c1ccn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 240 | 1 | 23 | train | 884,913 |
CHEMBL6091 | CHEMBL2414509 | Cc1cn([C@H]2C[C@@H](SCC(=O)O)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 108,000 | 1 | 25 | train | 884,914 |
CHEMBL6091 | CHEMBL2414510 | Cc1cn([C@H]2C[C@H](O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 95,000 | 1 | 23 | train | 884,915 |
CHEMBL6091 | CHEMBL2414511 | CCOC(=O)CN[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 504,000 | 1 | 23 | train | 884,916 |
CHEMBL6091 | CHEMBL2414513 | COC(=O)CS(=O)(=O)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 140,000 | 1 | 24 | train | 884,917 |
CHEMBL6091 | CHEMBL2414514 | COC(=O)CS(=O)(=O)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1S(=O)(=O)CC(=O)OC | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 267,000 | 1 | 31 | train | 884,918 |
CHEMBL6091 | CHEMBL2414515 | COC(=O)CS(=O)(=O)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1S(=O)(=O)CC(=O)OC | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 242,000 | 1 | 31 | train | 884,919 |
CHEMBL6091 | CHEMBL2414517 | COC(=O)CS(=O)(=O)C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 202,000 | 1 | 24 | train | 884,920 |
CHEMBL6091 | CHEMBL2414518 | Cc1cn([C@H]2C[C@H](OCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 267,000 | 1 | 21 | train | 884,921 |
CHEMBL6091 | CHEMBL2414519 | Cc1cn([C@H]2C[C@H](NCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 186,000 | 1 | 21 | train | 884,922 |
CHEMBL6091 | CHEMBL2414520 | Cc1cn([C@H]2C[C@H](SCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 169,000 | 1 | 21 | train | 884,923 |
CHEMBL6091 | CHEMBL2414521 | Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 88,000 | 1 | 23 | train | 884,924 |
CHEMBL6091 | CHEMBL2414522 | Cc1cn([C@H]2C[C@H](S(=O)(=O)CC(=O)O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 25,000 | 1 | 29 | train | 884,925 |
CHEMBL6091 | CHEMBL2414523 | Cc1cn([C@H]2C[C@H](SCC(=O)O)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 93,000 | 1 | 25 | train | 884,926 |
CHEMBL6091 | CHEMBL2414524 | Cc1cn([C@H]2C[C@@H](S(=O)(=O)CC(=O)O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 39,000 | 1 | 29 | train | 884,927 |
CHEMBL6091 | CHEMBL258728 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 103,000 | 1 | 21 | train | 884,928 |
CHEMBL6091 | CHEMBL365182 | O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 21,000 | 1 | 43 | train | 884,929 |
CHEMBL6091 | CHEMBL444258 | O=c1ccn([C@@H]2O[C@H](CN3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 172,000 | 1 | 22 | train | 884,930 |
CHEMBL6091 | CHEMBL445773 | CCOC(=O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 77,000 | 1 | 27 | train | 884,931 |
CHEMBL6091 | CHEMBL447360 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 9,350 | 1 | 21 | train | 884,932 |
CHEMBL6091 | CHEMBL460741 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 80,250 | 1 | 21 | train | 884,933 |
CHEMBL6091 | CHEMBL460901 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 6,000 | 1 | 21 | train | 884,934 |
CHEMBL6091 | CHEMBL460902 | O=c1ccn([C@@H]2O[C@H](CN3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 179,000 | 1 | 22 | train | 884,935 |
CHEMBL6091 | CHEMBL460910 | Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCCCC3)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 396,000 | 1 | 22 | train | 884,936 |
CHEMBL6091 | CHEMBL461790 | O=C(O)[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1N1CCCCC1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 103,000 | 1 | 25 | train | 884,937 |
CHEMBL6091 | CHEMBL504858 | Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 41 | 1 | 43 | train | 884,938 |
CHEMBL6091 | CHEMBL511875 | Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCCC3)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 423,000 | 1 | 21 | train | 884,939 |
CHEMBL6091 | CHEMBL513623 | O=c1ccn([C@@H]2O[C@H](CN3CCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 203,000 | 1 | 21 | train | 884,940 |
CHEMBL6091 | CHEMBL53463 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 25,000 | 1 | 39 | train | 884,941 |
CHEMBL6091 | CHEMBL574297 | Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)CO)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 80,000 | 1 | 24 | train | 884,942 |
CHEMBL6091 | CHEMBL575011 | Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)Cc3ccc(O)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 451,000 | 1 | 30 | train | 884,943 |
CHEMBL6091 | CHEMBL582887 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1 | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 7,000 | 1 | 21 | train | 884,944 |
CHEMBL6091 | CHEMBL595547 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O | MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | P61823 | 67,000 | 1 | 20 | train | 884,945 |
CHEMBL6093 | CHEMBL117 | O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 33,430 | 1 | 19 | train | 884,956 |
CHEMBL6093 | CHEMBL138649 | O=c1cc(-c2ccccc2)oc2ccc(O)cc12 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 5,170 | 1 | 18 | train | 884,957 |
CHEMBL6093 | CHEMBL1796012 | COc1cc(O)cc(CCc2ccc3c(c2)OCO3)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 31,290 | 1 | 20 | train | 884,958 |
CHEMBL6093 | CHEMBL1796013 | CCOc1ccc(CCc2cc(OC)cc(OC)c2)cc1OC | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 18,440 | 1 | 23 | train | 884,959 |
CHEMBL6093 | CHEMBL1796014 | COc1cc(O)cc(CCc2ccc(N(C)C)cc2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 30,100 | 1 | 20 | train | 884,960 |
CHEMBL6093 | CHEMBL1796015 | COc1cc(CCc2ccc(N(C)C)cc2)cc(OC)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 36,330 | 1 | 21 | train | 884,961 |
CHEMBL6093 | CHEMBL1796016 | Oc1cccc(CCc2ccc3c(c2)OCO3)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 75,890 | 1 | 18 | train | 884,962 |
CHEMBL6093 | CHEMBL1796017 | CCOc1ccc(CCc2cccc(O)c2)cc1OC | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 46,090 | 1 | 20 | train | 884,963 |
CHEMBL6093 | CHEMBL1796018 | CCOc1ccc(CCc2cc(O)cc(OC)c2)cc1OC | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 54,690 | 1 | 22 | train | 884,964 |
CHEMBL6093 | CHEMBL1796020 | COc1cc(Cc2cccc(OC)c2O)cc(OC)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 56,150 | 1 | 20 | train | 884,965 |
CHEMBL6093 | CHEMBL1796021 | COc1cc(Cc2ccc(O)c(OC)c2)cc(OC)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 54,730 | 1 | 20 | train | 884,966 |
CHEMBL6093 | CHEMBL1796022 | c1ccc(Cc2ccccc2)cc1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 15,020 | 1 | 13 | train | 884,967 |
CHEMBL6093 | CHEMBL1796023 | COc1cc(O)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 37,680 | 1 | 22 | train | 884,968 |
CHEMBL6093 | CHEMBL1796024 | COc1cc(O)cc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 57,270 | 1 | 22 | train | 884,969 |
CHEMBL6093 | CHEMBL1796025 | COc1ccc(CCCc2ccc(O)cc2)cc1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 62,680 | 1 | 18 | train | 884,970 |
CHEMBL6093 | CHEMBL1796026 | Oc1cccc(CCCc2ccc3c(c2)OCO3)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 22,940 | 1 | 19 | train | 884,971 |
CHEMBL6093 | CHEMBL1796027 | COc1cc(O)cc(CCCc2ccc(O)c(OC)c2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 32,540 | 1 | 21 | train | 884,972 |
CHEMBL6093 | CHEMBL219553 | COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 114,180 | 1 | 20 | train | 884,973 |
CHEMBL6093 | CHEMBL2408939 | COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)[C@@H]1C=C[C@]3(C2)C(=C(O)c2c(O)cc(C)cc2[C@@H]3OC(C)=O)C1=O | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 19.4 | 1 | 45 | train | 884,974 |
CHEMBL6093 | CHEMBL2408940 | COC(=O)[C@@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5OC(C)=O)C3=O)C(=O)C1=C(O)C=C[C@H]2O | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 18.25 | 1 | 45 | train | 884,975 |
CHEMBL6093 | CHEMBL268559 | COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 22,530 | 1 | 19 | train | 884,976 |
CHEMBL6093 | CHEMBL275638 | O=c1cc(-c2ccccc2)oc2ccccc12 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 102,280 | 1 | 17 | train | 884,977 |
CHEMBL6093 | CHEMBL276915 | O=c1cc(-c2ccccc2)oc2cc(O)ccc12 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 37,100 | 1 | 18 | train | 884,978 |
CHEMBL6093 | CHEMBL294009 | O=c1c(O)c(-c2ccccc2)oc2ccccc12 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 55,200 | 1 | 18 | train | 884,979 |
CHEMBL6093 | CHEMBL3752910 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 110.36 | 1 | 37 | train | 884,980 |
CHEMBL6093 | CHEMBL3798296 | COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1 | MADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK | P0DP23 | 850 | 1 | 32 | train | 884,981 |
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