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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1075302 | CHEMBL567953 | COCCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 16 | 1 | 30 | train | 6,536 |
CHEMBL1075302 | CHEMBL567954 | CCOc1ccc(Cc2cc([C@@H]3OC(OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 2,200 | 1 | 32 | train | 6,537 |
CHEMBL1075302 | CHEMBL568164 | COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 8 | 1 | 26 | train | 6,538 |
CHEMBL1075302 | CHEMBL568398 | CCOc1ccc(Cc2cccc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 220 | 1 | 27 | train | 6,539 |
CHEMBL1075302 | CHEMBL568609 | COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC(=S)N(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 330 | 1 | 31 | train | 6,540 |
CHEMBL1075302 | CHEMBL569434 | CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 7.1 | 1 | 28 | train | 6,541 |
CHEMBL1075302 | CHEMBL569903 | CCOc1ccc(Cc2cc([C@@H]3OC(OCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 23 | 1 | 30 | train | 6,542 |
CHEMBL1075302 | CHEMBL576252 | CCOc1ccc(Cc2cc([C@@H]3OC(OC)C[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 14,000 | 1 | 27 | train | 6,543 |
CHEMBL1075302 | CHEMBL577519 | COc1ccc(Sc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 100 | 1 | 27 | train | 6,544 |
CHEMBL1075302 | CHEMBL582979 | CCOc1ccc(Cc2cc([C@H]3OC(OC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 9,200 | 1 | 28 | train | 6,545 |
CHEMBL1075302 | CHEMBL583016 | CCOc1ccc(Cc2cc([C@]3(C)OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 220 | 1 | 29 | train | 6,546 |
CHEMBL1075302 | CHEMBL585703 | CCOc1ccc(Cc2cc([C@@H]3OC(OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 23 | 1 | 28 | train | 6,547 |
CHEMBL1075302 | CHEMBL585876 | CCOc1ccc(Cc2cc([C@@H]3OC(OC(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | MEQHVEAGSELGEQKVLIDNPADILVIAAYFLLVIGVGLWSMFRTNRGTVGGYFLAGRSMVWWPVGASLFASNIGSGHFVGLAGTGAASGLAVAGFEWNALFVVLLLGWLFVPVYLTAGVITMPQYLRKRFGGHRIRLYLSVLSLFLYIFTKISVDMFSGAVFIQQALGWNIYASVIALLGITMIYTVTGGLAALMYTDTVQTFVILAGAFILTGYAFHEVGGYSGLFDKYLGAMTSLTVSKDPSVGNISSTCYQPRPDSYHLLRDPVTGDLPWPALLLGLTIVSGWYWCSDQVIVQRCLAGKNLTHIKAGCILCGYLKLMPMFLMVMPGMISRILYPDEVACVVPEVCKRVCGTEVGCSNIAYPRLVVKLMPNGLRGLMLAVMLAALMSSLASIFNSSSTLFTMDIYTRLRPRAGDKELLLVGRLWVVFIVAVSVAWLPVVQAAQGGQLFDYIQSVSSYLAPPVSAVFVLALFVPRVNEKGAFWGLVGGLLMGLARLIPEFFFGSGSCVRPSACPALFCRVHYLYFAIILFICSGILTLGISLCTAPIPQKHLHRLVFSLRHSKEEREDLDADELEGPAPAPVQNGGQECAMEMEEVQSPAPGLLRRCLLWFCGMSKSGSGSPPPTTEEVAATTRRLEDISEDPRWARVVNLNALLMMTVAVFLWGFYA | Q923I7 | 102.5 | 1 | 30 | train | 6,548 |
CHEMBL1075305 | CHEMBL1076555 | Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 33,000 | 1 | 20 | train | 6,556 |
CHEMBL1075305 | CHEMBL1774553 | CCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 7,500 | 1 | 24 | train | 6,557 |
CHEMBL1075305 | CHEMBL1774556 | Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCc3ccccc3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 38,000 | 1 | 31 | train | 6,558 |
CHEMBL1075305 | CHEMBL1774559 | Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 12,000 | 1 | 30 | train | 6,559 |
CHEMBL1075305 | CHEMBL1774560 | Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 7,000 | 1 | 31 | train | 6,560 |
CHEMBL1075305 | CHEMBL1774562 | Cl.N=C(N)C1(C(=O)Nc2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,600 | 1 | 35 | train | 6,561 |
CHEMBL1075305 | CHEMBL1774563 | Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 26,000 | 1 | 28 | train | 6,562 |
CHEMBL1075305 | CHEMBL1774564 | Cl.N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCC2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 25,000 | 1 | 27 | train | 6,563 |
CHEMBL1075305 | CHEMBL1774565 | Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 15,000 | 1 | 31 | train | 6,564 |
CHEMBL1075305 | CHEMBL1774566 | Cl.N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 18,000 | 1 | 30 | train | 6,565 |
CHEMBL1075305 | CHEMBL1774567 | CCCCOCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 40,000 | 1 | 28 | train | 6,566 |
CHEMBL1075305 | CHEMBL1774568 | CCCCCCCCCCCOc1ccc(C(=O)NC2(C(=N)N)CC2)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 10,000 | 1 | 28 | train | 6,567 |
CHEMBL1075305 | CHEMBL1774569 | Cl.N=C(N)C1(NC(=O)CCCCCCCCCCOCC2CCCCC2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 12,000 | 1 | 28 | train | 6,568 |
CHEMBL1075305 | CHEMBL1774570 | CCCCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CCC2)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 5,000 | 1 | 29 | train | 6,569 |
CHEMBL1075305 | CHEMBL1774571 | CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2C(=N)N)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 1,500 | 1 | 29 | train | 6,570 |
CHEMBL1075305 | CHEMBL1774572 | CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2C(=N)N)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 5,000 | 1 | 29 | train | 6,571 |
CHEMBL1075305 | CHEMBL1774573 | Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 3,000 | 1 | 32 | train | 6,572 |
CHEMBL1075305 | CHEMBL1774574 | Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 5,300 | 1 | 32 | train | 6,573 |
CHEMBL1075305 | CHEMBL1774585 | Cl.N=C(N)[C@@H]1CCCN1C(=O)CCCCCCCCCCOCC1CCCCC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 8,000 | 1 | 29 | train | 6,574 |
CHEMBL1075305 | CHEMBL1774586 | Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)c[nH]2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 20,000 | 1 | 36 | train | 6,575 |
CHEMBL1075305 | CHEMBL1774587 | Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,200 | 1 | 36 | train | 6,576 |
CHEMBL1075305 | CHEMBL1774588 | Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)cs2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 6,000 | 1 | 36 | train | 6,577 |
CHEMBL1075305 | CHEMBL1927562 | CCCCCCCCc1ccc([C@H]2CC[C@@H](NC)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 40,000 | 1 | 22 | train | 6,578 |
CHEMBL1075305 | CHEMBL1927579 | CCCCCCCCc1ccc([C@H]2CC[C@H](NCCO)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 38,000 | 1 | 24 | train | 6,579 |
CHEMBL1075305 | CHEMBL1927581 | CCCCCCCCc1ccc([C@H]2CC[C@H](N)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 29,000 | 1 | 21 | train | 6,580 |
CHEMBL1075305 | CHEMBL1927583 | CCCCCCCCc1ccc([C@H]2CC[C@H](N(C)C)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 27,000 | 1 | 23 | train | 6,581 |
CHEMBL1075305 | CHEMBL1927588 | CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C)CC2)cc1.[I-] | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 8,000 | 1 | 25 | train | 6,582 |
CHEMBL1075305 | CHEMBL1927590 | CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-] | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 8,000 | 1 | 27 | train | 6,583 |
CHEMBL1075305 | CHEMBL1927592 | CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C(C)C)CC2)cc1.[I-] | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 33,000 | 1 | 27 | train | 6,584 |
CHEMBL1075305 | CHEMBL1927596 | CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCO)CC2)cc1.[I-] | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 14,000 | 1 | 27 | train | 6,585 |
CHEMBL1075305 | CHEMBL3809675 | CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1.Cl | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 14,100 | 1 | 30 | train | 6,586 |
CHEMBL1075305 | CHEMBL3893052 | CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 1,500 | 1 | 29 | train | 6,587 |
CHEMBL1075305 | CHEMBL3901571 | N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCOCc3ccccc3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 38,000 | 1 | 31 | train | 6,588 |
CHEMBL1075305 | CHEMBL3902019 | CCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,000 | 1 | 27 | train | 6,589 |
CHEMBL1075305 | CHEMBL3902549 | N/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 15,000 | 1 | 31 | train | 6,590 |
CHEMBL1075305 | CHEMBL3905332 | CCCCCCCCCCCCCCNC(=O)C1(/C(N)=N/O)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 7,500 | 1 | 24 | train | 6,591 |
CHEMBL1075305 | CHEMBL3906899 | N/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 18,000 | 1 | 30 | train | 6,592 |
CHEMBL1075305 | CHEMBL3907504 | CCCCCCCC/C=C\CCCCCCCC(=O)NC1(/C(N)=N/O)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 50,000 | 1 | 27 | train | 6,593 |
CHEMBL1075305 | CHEMBL3913574 | CCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 90,000 | 1 | 24 | train | 6,594 |
CHEMBL1075305 | CHEMBL3921345 | N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 7,000 | 1 | 31 | train | 6,595 |
CHEMBL1075305 | CHEMBL3922573 | CCCCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 32,000 | 1 | 30 | train | 6,596 |
CHEMBL1075305 | CHEMBL3923785 | CCCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 5,000 | 1 | 27 | train | 6,597 |
CHEMBL1075305 | CHEMBL3924206 | N/C(=N\O)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 15,000 | 1 | 32 | train | 6,598 |
CHEMBL1075305 | CHEMBL3927969 | CCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,000 | 1 | 26 | train | 6,599 |
CHEMBL1075305 | CHEMBL3937484 | CCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 20,000 | 1 | 26 | train | 6,600 |
CHEMBL1075305 | CHEMBL3938066 | CCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 10,000 | 1 | 32 | train | 6,601 |
CHEMBL1075305 | CHEMBL3940259 | N/C(=N\O)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 26,000 | 1 | 28 | train | 6,602 |
CHEMBL1075305 | CHEMBL3942867 | CCCCCCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 45,000 | 1 | 30 | train | 6,603 |
CHEMBL1075305 | CHEMBL3945743 | CCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 23,000 | 1 | 24 | train | 6,604 |
CHEMBL1075305 | CHEMBL3946231 | CCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,000 | 1 | 26 | train | 6,605 |
CHEMBL1075305 | CHEMBL3950283 | CCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 500 | 1 | 28 | train | 6,606 |
CHEMBL1075305 | CHEMBL3955955 | N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 12,000 | 1 | 30 | train | 6,607 |
CHEMBL1075305 | CHEMBL3962067 | CCCCCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 2,000 | 1 | 28 | train | 6,608 |
CHEMBL1075305 | CHEMBL3964154 | CCCCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 6,000 | 1 | 28 | train | 6,609 |
CHEMBL1075305 | CHEMBL3967182 | CCCCCCCCCCCOc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 10,000 | 1 | 28 | train | 6,610 |
CHEMBL1075305 | CHEMBL3969076 | N/C(=N\O)C1(C(=O)NCCCCCCCCCCOCC2CCCC2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 25,000 | 1 | 27 | train | 6,611 |
CHEMBL1075305 | CHEMBL3969659 | CCCCCCCCc1ccc(C(=O)N2CCC[C@H]2/C(N)=N/O)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 60,000 | 1 | 25 | train | 6,612 |
CHEMBL1075305 | CHEMBL3970473 | N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCOCC34CC5CC(CC(C5)C3)C4)cc2)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 4,600 | 1 | 35 | train | 6,613 |
CHEMBL1075305 | CHEMBL3978027 | CCCCCCCCCCCCCCCC(=O)NC1(/C(N)=N/O)CC1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 2,600 | 1 | 25 | train | 6,614 |
CHEMBL1075305 | CHEMBL4095315 | CCCCCCCCc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 1,300 | 1 | 31 | train | 6,615 |
CHEMBL1075305 | CHEMBL4112038 | CCCCCCCCCCCCc1ccc(C(=O)N2CCC[C@@H]2/C(N)=N/O)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 5,000 | 1 | 29 | train | 6,616 |
CHEMBL1075305 | CHEMBL583979 | CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1 | MAPPPLLPVAASTPILHGEFGSYPANGPRFALTLTTQALHIQRLRPKPEARPRDGLVSLDEVSGCGTLQSRSPEDTAAYFCIYTYPRGRRGGRRRATRTFRADGATTYEENRAEAQRWATALTCLLRGVPLSGDQEITPELLPRKPRLLILVNPFGGRGLAWQRCMDHVVPMISEAGLSFNLIQTERQNHARELVQGLSLSEWEGIVTVSGDGLLYEVLNGLLDRPDWEDAVRMPIGVLPCGSGNALAGAVNHHGGFEQVVGVDLLLNCSLLLCRGGSHPLDLLSVTLASGSRCFSFLSVAWGFLSDVDIHSERFRALGSARFTLGAVLGLASLHTYRGRLSYLPATTEPALPIPGHSLPRAKSELVLAPAPAPAATHSPLHRSVSDLPLPLPQPALVSPGSPEPLPDLSLNGGGPELTGDWGGAGDAPLSPDPLLPSSPNALKTAQLSPIAEGPPEMPASSGFLPPTHSAPEASTWGPVDHLLPPLGSPLPQDWVTIEGEFVLMLGILPSHLCADLMAAPHARFDDGVVHLCWVRSGISRAALLRILLAMEHGNHFSLGCPHLGYAAARAFRLEPLTPRGLLTVDGELVEYGPIQAQVHPGLATLLTGPAGQKPQA | Q9JIA7 | 31,000 | 1 | 22 | train | 6,617 |
CHEMBL1075307 | CHEMBL166509 | C(=C/c1c[nH]c2ccccc12)\c1ccncc1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 20,000 | 1 | 17 | train | 6,626 |
CHEMBL1075307 | CHEMBL168956 | Fc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 5,000 | 1 | 18 | train | 6,627 |
CHEMBL1075307 | CHEMBL171548 | C(=C/c1c[nH]c2ccccc12)\c1ccccn1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 20,000 | 1 | 17 | train | 6,628 |
CHEMBL1075307 | CHEMBL176991 | N#CSCCc1c[nH]c2ccccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 44,000 | 1 | 14 | train | 6,629 |
CHEMBL1075307 | CHEMBL1812498 | C(=C/c1c[nH]c2ncccc12)\c1cccnc1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 18,000 | 1 | 17 | train | 6,630 |
CHEMBL1075307 | CHEMBL1812506 | Fc1cccc2[nH]cc(/C=C/c3cccnc3)c12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 10,000 | 1 | 18 | train | 6,631 |
CHEMBL1075307 | CHEMBL1812512 | Clc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 20,000 | 1 | 18 | train | 6,632 |
CHEMBL1075307 | CHEMBL1812513 | Brc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 40,000 | 1 | 18 | train | 6,633 |
CHEMBL1075307 | CHEMBL1812515 | COc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 40,000 | 1 | 19 | train | 6,634 |
CHEMBL1075307 | CHEMBL1812520 | Clc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 20,000 | 1 | 18 | train | 6,635 |
CHEMBL1075307 | CHEMBL1812526 | Fc1cccc2c(/C=C/c3cccnc3)c[nH]c12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 50,000 | 1 | 18 | train | 6,636 |
CHEMBL1075307 | CHEMBL1812531 | Fc1ccc2c(/C=C/c3ccccn3)c[nH]c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 3,000 | 1 | 18 | train | 6,637 |
CHEMBL1075307 | CHEMBL1812533 | Fc1ccc2c(/C=C/c3ccccc3)c[nH]c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 40,000 | 1 | 18 | train | 6,638 |
CHEMBL1075307 | CHEMBL1812535 | Fc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 10,000 | 1 | 19 | train | 6,639 |
CHEMBL1075307 | CHEMBL1812538 | COc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 10,000 | 1 | 20 | train | 6,640 |
CHEMBL1075307 | CHEMBL1812539 | N#Cc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 1,000 | 1 | 20 | train | 6,641 |
CHEMBL1075307 | CHEMBL1812540 | O=[N+]([O-])c1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 3,000 | 1 | 21 | train | 6,642 |
CHEMBL1075307 | CHEMBL1812541 | N#C/C=C/c1c[nH]c2ccccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 13,000 | 1 | 13 | train | 6,643 |
CHEMBL1075307 | CHEMBL1812543 | N#C/C=C/c1c[nH]c2cc(F)ccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 3,000 | 1 | 14 | train | 6,644 |
CHEMBL1075307 | CHEMBL1812544 | C(=C/c1c[nH]c2ccccc12)\c1nnn[nH]1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 10,000 | 1 | 16 | train | 6,645 |
CHEMBL1075307 | CHEMBL1812545 | Fc1ccc2c(/C=C/c3nnn[nH]3)c[nH]c2c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 2,000 | 1 | 17 | train | 6,646 |
CHEMBL1075307 | CHEMBL1812546 | COC(=O)/C=C/c1c[nH]c2cc(F)ccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 2,000 | 1 | 16 | train | 6,647 |
CHEMBL1075307 | CHEMBL1812547 | O=C(O)/C=C/c1c[nH]c2cc(F)ccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 3,000 | 1 | 15 | train | 6,648 |
CHEMBL1075307 | CHEMBL1812548 | OC/C=C/c1c[nH]c2cc(F)ccc12 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 80,000 | 1 | 14 | train | 6,649 |
CHEMBL1075307 | CHEMBL1812553 | c1cncc(CCc2c[nH]c3ccccc23)c1 | MSGCPFAGNSVGYTLKNVSMEDNEEDRAQTGVNRASKGGLIYGNYLQLEKILNAQELQSEVKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVIARMHRVVVIFKLLVQQFSVLETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQSLRVPYNRKHYRDNFGGDYNELLLKSEQEQTLLQLVEAWLERTPGLEPNGFNFWGKFEKNILKGLEEEFLRIQAKTDSEEKEEQMAEFRKQKEVLLCLFDEKRHDYLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDTLMTKWRYNHVCMVHRMLGTKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLVPRHWVPKMNPIIHKFLYTAEYSDSSYFSSDESD | P48776 | 80,000 | 1 | 17 | train | 6,650 |
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