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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL6184 | CHEMBL488639 | CC1(C)C2CNCC21c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 7,200 | 1 | 14 | train | 893,418 |
CHEMBL6184 | CHEMBL489601 | C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 810 | 1 | 38 | train | 893,419 |
CHEMBL6184 | CHEMBL490424 | CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,360 | 1 | 38 | train | 893,420 |
CHEMBL6184 | CHEMBL490995 | CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@H]1CNCCO1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 58.2 | 1 | 24 | train | 893,421 |
CHEMBL6184 | CHEMBL490996 | CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 53.8 | 1 | 24 | train | 893,422 |
CHEMBL6184 | CHEMBL495519 | O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 766 | 1 | 34 | train | 893,423 |
CHEMBL6184 | CHEMBL495520 | O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 2,110 | 1 | 34 | train | 893,424 |
CHEMBL6184 | CHEMBL495726 | CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,050 | 1 | 37 | train | 893,425 |
CHEMBL6184 | CHEMBL496753 | C=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,950 | 1 | 38 | train | 893,426 |
CHEMBL6184 | CHEMBL497586 | CCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,500 | 1 | 38 | train | 893,427 |
CHEMBL6184 | CHEMBL498600 | CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 990 | 1 | 37 | train | 893,428 |
CHEMBL6184 | CHEMBL500739 | c1csc(C23CNCC2C3)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 130 | 1 | 11 | train | 893,429 |
CHEMBL6184 | CHEMBL502147 | CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 2,480 | 1 | 25 | train | 893,430 |
CHEMBL6184 | CHEMBL502790 | CC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,520 | 1 | 39 | train | 893,431 |
CHEMBL6184 | CHEMBL503383 | c1ccc(C23CNCC2C3)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 350 | 1 | 12 | train | 893,432 |
CHEMBL6184 | CHEMBL503444 | c1cnc2ccc(C34CNCC3C4)cc2c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,400 | 1 | 16 | train | 893,433 |
CHEMBL6184 | CHEMBL503805 | Brc1ccc([C@@]23CNC[C@@H]2C3)s1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 340 | 1 | 12 | train | 893,434 |
CHEMBL6184 | CHEMBL505059 | O=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 2,740 | 1 | 43 | train | 893,435 |
CHEMBL6184 | CHEMBL505313 | c1ccc(-c2ccc(C34CNCC3C4)cc2)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 360 | 1 | 18 | train | 893,436 |
CHEMBL6184 | CHEMBL505382 | c1cc([C@@]23CNC[C@@H]2C3)cs1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 300 | 1 | 11 | train | 893,437 |
CHEMBL6184 | CHEMBL505742 | FC(F)(F)c1ccc(C23CNCC2C3)s1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 3,100 | 1 | 15 | train | 893,438 |
CHEMBL6184 | CHEMBL506040 | Brc1ccc(C23CNCC2C3)s1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 190 | 1 | 12 | train | 893,439 |
CHEMBL6184 | CHEMBL507255 | O=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,680 | 1 | 43 | train | 893,440 |
CHEMBL6184 | CHEMBL508156 | c1csc([C@]23CNC[C@H]2C3)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 92 | 1 | 11 | train | 893,441 |
CHEMBL6184 | CHEMBL508171 | Clc1ccc([C@]23CNC[C@H]2C3)s1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 77 | 1 | 12 | train | 893,442 |
CHEMBL6184 | CHEMBL508252 | CNCC[C@@H](c1cccs1)c1cccc2ccccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 139 | 1 | 21 | train | 893,443 |
CHEMBL6184 | CHEMBL508896 | Cc1csc(C23CNCC2C3)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 6,800 | 1 | 12 | train | 893,444 |
CHEMBL6184 | CHEMBL509158 | c1ccc2oc(C34CNCC3C4)cc2c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 48 | 1 | 15 | train | 893,445 |
CHEMBL6184 | CHEMBL509214 | Clc1ccc([C@@]23CNC[C@@H]2C3)s1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 590 | 1 | 12 | train | 893,446 |
CHEMBL6184 | CHEMBL509403 | CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 35.4 | 1 | 23 | train | 893,447 |
CHEMBL6184 | CHEMBL511690 | CNCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 102 | 1 | 20 | train | 893,448 |
CHEMBL6184 | CHEMBL512120 | CNCCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 79.7 | 1 | 21 | train | 893,449 |
CHEMBL6184 | CHEMBL512851 | C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 4.6 | 1 | 19 | train | 893,450 |
CHEMBL6184 | CHEMBL513103 | CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 4,840 | 1 | 24 | train | 893,451 |
CHEMBL6184 | CHEMBL519552 | C[C@H]1NC[C@@H]2C[C@@]21c1cccs1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 150 | 1 | 12 | train | 893,452 |
CHEMBL6184 | CHEMBL519717 | FC12CNCC1(c1ccccc1)C2 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,800 | 1 | 13 | train | 893,453 |
CHEMBL6184 | CHEMBL521058 | C[C@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 500 | 1 | 15 | train | 893,454 |
CHEMBL6184 | CHEMBL536264 | CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 519,000 | 1 | 20 | train | 893,455 |
CHEMBL6184 | CHEMBL536952 | CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 71,000 | 1 | 23 | train | 893,456 |
CHEMBL6184 | CHEMBL54 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 5,500 | 1 | 26 | train | 893,457 |
CHEMBL6184 | CHEMBL541124 | CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 4,824 | 1 | 21 | train | 893,458 |
CHEMBL6184 | CHEMBL543876 | Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 496 | 1 | 35 | train | 893,459 |
CHEMBL6184 | CHEMBL549 | CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 5,950 | 1 | 24 | train | 893,460 |
CHEMBL6184 | CHEMBL552338 | O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 3.9 | 1 | 23 | train | 893,461 |
CHEMBL6184 | CHEMBL568336 | Ic1ccccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 8.4 | 1 | 21 | train | 893,462 |
CHEMBL6184 | CHEMBL569927 | Ic1cccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,700 | 1 | 21 | train | 893,463 |
CHEMBL6184 | CHEMBL570638 | Fc1ccc(C2=CC3CCC(C2)N3)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,989 | 1 | 15 | train | 893,464 |
CHEMBL6184 | CHEMBL570871 | FC(F)(F)c1ccc(C2=CC3CCC(C2)N3)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 777 | 1 | 18 | train | 893,465 |
CHEMBL6184 | CHEMBL576092 | C1=C(c2ccccc2)CC2CCC1N2 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,289 | 1 | 14 | train | 893,466 |
CHEMBL6184 | CHEMBL576508 | Clc1ccc(C2=CC3CCC(C2)N3)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 120 | 1 | 15 | train | 893,467 |
CHEMBL6184 | CHEMBL578130 | Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 20 | 1 | 16 | train | 893,468 |
CHEMBL6184 | CHEMBL579221 | Ic1ccc(O[C@@H](c2ccccc2)[C@H]2CNCCO2)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,100 | 1 | 21 | train | 893,469 |
CHEMBL6184 | CHEMBL590401 | COc1ccc2cc([C@@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,250 | 1 | 30 | train | 893,470 |
CHEMBL6184 | CHEMBL591912 | COc1ccc2cc([C@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 425 | 1 | 30 | train | 893,471 |
CHEMBL6184 | CHEMBL592374 | Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 69.5 | 1 | 14 | train | 893,472 |
CHEMBL6184 | CHEMBL601280 | COc1ccc2cc([C@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 7,000 | 1 | 30 | train | 893,473 |
CHEMBL6184 | CHEMBL603876 | COc1ccc2cc([C@@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 185 | 1 | 30 | train | 893,474 |
CHEMBL6184 | CHEMBL6067650 | Cl.Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 59 | 1 | 51 | train | 893,475 |
CHEMBL6184 | CHEMBL608151 | CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 0.1349 | 1 | 18 | train | 893,476 |
CHEMBL6184 | CHEMBL637 | COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 1,020 | 1 | 20 | train | 893,477 |
CHEMBL6184 | CHEMBL641 | CNCC[C@@H](Oc1ccccc1C)c1ccccc1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 4 | 1 | 19 | train | 893,478 |
CHEMBL6184 | CHEMBL708 | O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 48 | 1 | 28 | train | 893,479 |
CHEMBL6184 | CHEMBL715 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 2,000 | 1 | 22 | train | 893,480 |
CHEMBL6184 | CHEMBL716 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 680 | 1 | 27 | train | 893,481 |
CHEMBL6184 | CHEMBL72 | CNCCCN1c2ccccc2CCc2ccccc21 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 0.78 | 1 | 20 | train | 893,482 |
CHEMBL6184 | CHEMBL85 | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 28,000 | 1 | 30 | train | 893,483 |
CHEMBL6184 | CHEMBL99653 | CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1 | MLLARMKPQVQPELGGADQLPEQPLRPCKTADLLVVKERNGVQCLLASQDGDAQPRETWGKEIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAHEHKVKIEDVATEGAGLVFVLYPEAISTLSGSTFWAVLFFLMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTCAVTLGTFLLAMFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFKPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYVYPPWANWVGWGIALSSMILVPAYVIYKFFSIRGSLWERVAYGITPENEHHLVAQRDVRQFQLRHWLAI | Q63380 | 360 | 1 | 22 | train | 893,484 |
CHEMBL6185 | CHEMBL118 | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 116 | 1 | 26 | train | 893,485 |
CHEMBL6185 | CHEMBL1369708 | NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 48.4 | 1 | 21 | train | 893,486 |
CHEMBL6185 | CHEMBL1446150 | NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 7 | 1 | 21 | train | 893,487 |
CHEMBL6185 | CHEMBL1614844 | NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 6.1 | 1 | 23 | train | 893,488 |
CHEMBL6185 | CHEMBL1643289 | NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 81 | 1 | 21 | train | 893,489 |
CHEMBL6185 | CHEMBL1643291 | NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 5.4 | 1 | 21 | train | 893,490 |
CHEMBL6185 | CHEMBL17 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 112 | 1 | 16 | train | 893,491 |
CHEMBL6185 | CHEMBL18 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 3,125 | 1 | 16 | train | 893,492 |
CHEMBL6185 | CHEMBL19 | CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 118 | 1 | 14 | train | 893,493 |
CHEMBL6185 | CHEMBL20 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 11 | 1 | 13 | train | 893,494 |
CHEMBL6185 | CHEMBL2047796 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 9.6 | 1 | 21 | train | 893,495 |
CHEMBL6185 | CHEMBL2047798 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 9.4 | 1 | 22 | train | 893,496 |
CHEMBL6185 | CHEMBL2047807 | NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 7.5 | 1 | 23 | train | 893,497 |
CHEMBL6185 | CHEMBL2047808 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 6.4 | 1 | 24 | train | 893,498 |
CHEMBL6185 | CHEMBL2047813 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 89 | 1 | 25 | train | 893,499 |
CHEMBL6185 | CHEMBL2047814 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 5 | 1 | 24 | train | 893,500 |
CHEMBL6185 | CHEMBL2047818 | NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 89 | 1 | 22 | train | 893,501 |
CHEMBL6185 | CHEMBL2047839 | N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 89 | 1 | 23 | train | 893,502 |
CHEMBL6185 | CHEMBL21 | Nc1ccc(S(N)(=O)=O)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 8,011 | 1 | 11 | train | 893,503 |
CHEMBL6185 | CHEMBL21485 | OB(O)c1ccccc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 100,000 | 1 | 9 | train | 893,504 |
CHEMBL6185 | CHEMBL218490 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 6,635 | 1 | 19 | train | 893,505 |
CHEMBL6185 | CHEMBL220491 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 4,350 | 1 | 23 | train | 893,506 |
CHEMBL6185 | CHEMBL220492 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 110 | 1 | 22 | train | 893,507 |
CHEMBL6185 | CHEMBL232233 | NS(=O)(=O)[O-].[Na+] | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 110,000 | 1 | 6 | train | 893,508 |
CHEMBL6185 | CHEMBL2331755 | CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 33.8 | 1 | 24 | train | 893,509 |
CHEMBL6185 | CHEMBL2331756 | NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 24.1 | 1 | 21 | train | 893,510 |
CHEMBL6185 | CHEMBL2331759 | NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 80.1 | 1 | 21 | train | 893,511 |
CHEMBL6185 | CHEMBL2331761 | NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 24.3 | 1 | 22 | train | 893,512 |
CHEMBL6185 | CHEMBL2331762 | CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 13.9 | 1 | 26 | train | 893,513 |
CHEMBL6185 | CHEMBL2331763 | NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 4.1 | 1 | 24 | train | 893,514 |
CHEMBL6185 | CHEMBL2331764 | NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 5.5 | 1 | 22 | train | 893,515 |
CHEMBL6185 | CHEMBL2331765 | NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 15.1 | 1 | 23 | train | 893,516 |
CHEMBL6185 | CHEMBL2331766 | Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1 | MTKDTIFTLTGKCALDNILDANRQWAQAMHRSQPQLFPTNGQGQDPHTLFIGCSDSRYNEDCLGVLPGEIFTLKTVANICHTDDHSLLATLEFAILNLKVNRIILCGHTDCGGIKTCLLGRESIKESCPHLYEHLDDIEDLVESHESELNQLDNICSKSKLMSHRNVERQLQRLLQIPVVQDALRNSNQDHEFNIFGLVYNVDSGLVDVVREVYGNQQK | Q6FTL6 | 8.5 | 1 | 23 | train | 893,517 |
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