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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL5973 | CHEMBL414 | NS(=O)(=O)c1ccc(C(=O)O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 4,650 | 1 | 13 | train | 879,663 |
CHEMBL5973 | CHEMBL418 | Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 926 | 1 | 19 | train | 879,664 |
CHEMBL5973 | CHEMBL419 | NCc1ccc(S(N)(=O)=O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 970 | 1 | 12 | train | 879,665 |
CHEMBL5973 | CHEMBL424 | O=C(O)c1ccccc1O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,200 | 1 | 10 | train | 879,666 |
CHEMBL5973 | CHEMBL441343 | O=C(O)c1ccc(O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 9,320 | 1 | 10 | train | 879,667 |
CHEMBL5973 | CHEMBL456724 | Nc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 48 | 1 | 20 | train | 879,668 |
CHEMBL5973 | CHEMBL497 | Oc1c(I)cc(Cl)c2cccnc12 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 2,330 | 1 | 13 | train | 879,669 |
CHEMBL5973 | CHEMBL49732 | COc1ccc2ccc(=O)oc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 8,400 | 1 | 13 | train | 879,670 |
CHEMBL5973 | CHEMBL509986 | O=[As]([O-])([O-])c1ccccc1.[Na+].[Na+] | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 68,200 | 1 | 12 | train | 879,671 |
CHEMBL5973 | CHEMBL537 | Oc1ccc(O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 10,600 | 1 | 8 | train | 879,672 |
CHEMBL5973 | CHEMBL560175 | COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 93,100 | 1 | 20 | train | 879,673 |
CHEMBL5973 | CHEMBL567139 | NCc1ccc2oc(=O)ccc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,100 | 1 | 13 | train | 879,674 |
CHEMBL5973 | CHEMBL567544 | O=c1ccc2ccc(CCc3ccccc3)cc2o1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 9,600 | 1 | 19 | train | 879,675 |
CHEMBL5973 | CHEMBL567896 | COC(=O)c1cc2cc(CO)ccc2oc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,400 | 1 | 17 | train | 879,676 |
CHEMBL5973 | CHEMBL568173 | CCOC(=O)c1cc2cc(CO)ccc2oc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 46 | 1 | 18 | train | 879,677 |
CHEMBL5973 | CHEMBL568348 | COc1cccc2cc(C(=O)O)c(=O)oc12 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 6,400 | 1 | 16 | train | 879,678 |
CHEMBL5973 | CHEMBL568385 | CCOC(=O)c1cc2ccc(OC)cc2oc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 6,600 | 1 | 18 | train | 879,679 |
CHEMBL5973 | CHEMBL568416 | COc1ccc2oc(=O)c(C(=O)O)cc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,200 | 1 | 16 | train | 879,680 |
CHEMBL5973 | CHEMBL568417 | O=C(O)c1cc2cc(CO)ccc2oc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 8,600 | 1 | 16 | train | 879,681 |
CHEMBL5973 | CHEMBL568516 | CCCOc1ccc2ccc(=O)oc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,400 | 1 | 15 | train | 879,682 |
CHEMBL5973 | CHEMBL571514 | CCCCOc1ccc2ccc(=O)oc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,300 | 1 | 16 | train | 879,683 |
CHEMBL5973 | CHEMBL571519 | O=C(O)c1cc2ccccc2sc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 4,800 | 1 | 14 | train | 879,684 |
CHEMBL5973 | CHEMBL571738 | O=c1ccc2cc(CO)ccc2o1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,400 | 1 | 13 | train | 879,685 |
CHEMBL5973 | CHEMBL572366 | COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 48,450 | 1 | 19 | train | 879,686 |
CHEMBL5973 | CHEMBL574 | Cc1ccc(S(N)(=O)=O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,990 | 1 | 11 | train | 879,687 |
CHEMBL5973 | CHEMBL577123 | Cc1ccc2oc(=O)c(C(=O)O)cc2c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 7,700 | 1 | 15 | train | 879,688 |
CHEMBL5973 | CHEMBL578167 | O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-] | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 8,200 | 1 | 23 | train | 879,689 |
CHEMBL5973 | CHEMBL58323 | COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 461 | 1 | 18 | train | 879,690 |
CHEMBL5973 | CHEMBL609 | NCCNCCNCCN | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 59,000 | 1 | 10 | train | 879,691 |
CHEMBL5973 | CHEMBL6466 | O=c1ccc2ccccc2o1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 39,600 | 1 | 11 | train | 879,692 |
CHEMBL5973 | CHEMBL6633 | Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 67 | 1 | 18 | train | 879,693 |
CHEMBL5973 | CHEMBL66381 | N#Cc1ccc(O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 434,000 | 1 | 9 | train | 879,694 |
CHEMBL5973 | CHEMBL6685 | NS(=O)(=O)c1nc2ccc(O)cc2s1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 64 | 1 | 14 | train | 879,695 |
CHEMBL5973 | CHEMBL6705 | Nc1ccccc1S(N)(=O)=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 8,805 | 1 | 11 | train | 879,696 |
CHEMBL5973 | CHEMBL6724 | Nc1ccc(S(N)(=O)=O)cc1Br | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 83 | 1 | 12 | train | 879,697 |
CHEMBL5973 | CHEMBL6753 | Cn1nc(S(N)(=O)=O)sc1=N | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 49 | 1 | 11 | train | 879,698 |
CHEMBL5973 | CHEMBL6784 | NS(=O)(=O)c1ccc(CCO)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 4,660 | 1 | 13 | train | 879,699 |
CHEMBL5973 | CHEMBL6853 | Nc1ccc(S(N)(=O)=O)cc1F | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 79 | 1 | 12 | train | 879,700 |
CHEMBL5973 | CHEMBL6919 | NS(=O)(=O)c1ccc(CO)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 4,560 | 1 | 12 | train | 879,701 |
CHEMBL5973 | CHEMBL7087 | NCCc1ccc(S(N)(=O)=O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 783 | 1 | 13 | train | 879,702 |
CHEMBL5973 | CHEMBL7092 | Nc1ccc(S(N)(=O)=O)cc1Cl | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 62 | 1 | 12 | train | 879,703 |
CHEMBL5973 | CHEMBL7146 | Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 63 | 1 | 23 | train | 879,704 |
CHEMBL5973 | CHEMBL71611 | Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 30 | 1 | 22 | train | 879,705 |
CHEMBL5973 | CHEMBL7204 | NNc1ccc(S(N)(=O)=O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 9,540 | 1 | 12 | train | 879,706 |
CHEMBL5973 | CHEMBL73962 | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 70 | 1 | 19 | train | 879,707 |
CHEMBL5973 | CHEMBL750 | NS(=O)(=O)Cc1noc2ccccc12 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 634 | 1 | 14 | train | 879,708 |
CHEMBL5973 | CHEMBL77517 | NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 72 | 1 | 24 | train | 879,709 |
CHEMBL5973 | CHEMBL83294 | O=C(O)c1cc2ccccc2oc1=O | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 8,800 | 1 | 14 | train | 879,710 |
CHEMBL5973 | CHEMBL865 | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 66 | 1 | 22 | train | 879,711 |
CHEMBL5973 | CHEMBL926 | CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 390 | 1 | 22 | train | 879,712 |
CHEMBL5973 | CHEMBL941 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRL... | Q99N23 | 78 | 1 | 37 | train | 879,713 |
CHEMBL5979 | CHEMBL1200348 | Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 60,314 | 1 | 28 | train | 879,752 |
CHEMBL5979 | CHEMBL129261 | O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 6,140 | 1 | 15 | train | 879,753 |
CHEMBL5979 | CHEMBL1299349 | Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 44,900 | 1 | 21 | train | 879,754 |
CHEMBL5979 | CHEMBL1299371 | CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 5,590 | 1 | 25 | train | 879,755 |
CHEMBL5979 | CHEMBL1300370 | O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 848 | 1 | 20 | train | 879,756 |
CHEMBL5979 | CHEMBL1303623 | CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 33,594 | 1 | 25 | train | 879,757 |
CHEMBL5979 | CHEMBL1305463 | Cc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 19,600 | 1 | 24 | train | 879,758 |
CHEMBL5979 | CHEMBL1310399 | Cn1cc(Cl)c(C(=O)NN=C(S)NC2CCCCC2)n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 41,045 | 1 | 20 | train | 879,759 |
CHEMBL5979 | CHEMBL1313502 | Cc1ccc(N=C(N)Nc2nc(C)cc(N3CCCCC3)n2)c(C)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 71,695 | 1 | 25 | train | 879,760 |
CHEMBL5979 | CHEMBL1319346 | CC1(C)CC(=O)c2c(n[nH]c2Cc2ccccc2)C1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 1,240 | 1 | 19 | train | 879,761 |
CHEMBL5979 | CHEMBL1319377 | O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(Br)cc1OC(F)(F)F | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 1,500 | 1 | 26 | train | 879,762 |
CHEMBL5979 | CHEMBL1319411 | COc1cccc(C=NNc2nn3cnnc3c3ccccc23)c1O | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 220 | 1 | 25 | train | 879,763 |
CHEMBL5979 | CHEMBL1322079 | CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccnc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 3,520 | 1 | 22 | train | 879,764 |
CHEMBL5979 | CHEMBL1323944 | C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 44,800 | 1 | 28 | train | 879,765 |
CHEMBL5979 | CHEMBL1325487 | C=CCN1C(=O)NC2(O)C(=O)c3ccccc3C12O | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 56,300 | 1 | 19 | train | 879,766 |
CHEMBL5979 | CHEMBL1325638 | CCCSc1n[nH]c(NC(C)=O)n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 449 | 1 | 13 | train | 879,767 |
CHEMBL5979 | CHEMBL1326265 | Cc1cc(OCC(=O)Nc2nc[nH]n2)ccc1Cl | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 8,190 | 1 | 18 | train | 879,768 |
CHEMBL5979 | CHEMBL1327331 | Cc1cc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cc(C)[nH]n2)[nH]n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 15,494 | 1 | 28 | train | 879,769 |
CHEMBL5979 | CHEMBL1327409 | CCOCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 9,410 | 1 | 29 | train | 879,770 |
CHEMBL5979 | CHEMBL1328176 | COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 82,020 | 1 | 32 | train | 879,771 |
CHEMBL5979 | CHEMBL1328938 | COc1ccc(OCCCC(=O)Nc2nc[nH]n2)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 4,080 | 1 | 20 | train | 879,772 |
CHEMBL5979 | CHEMBL1329118 | O=S(=O)(Nc1cccnc1)c1ccc(Br)cc1OC(F)(F)F | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 10,900 | 1 | 22 | train | 879,773 |
CHEMBL5979 | CHEMBL1330574 | O=C(CSc1nnc(-c2ccccc2Cl)[nH]1)c1ccc(O)c(O)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 1,360 | 1 | 24 | train | 879,774 |
CHEMBL5979 | CHEMBL1332679 | O=C1c2ccccc2C(=O)N1c1n[nH]c(CCc2ccccc2)n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 66,500 | 1 | 24 | train | 879,775 |
CHEMBL5979 | CHEMBL1333085 | O=C(Nc1nc[nH]n1)c1ccccc1O | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 9,630 | 1 | 15 | train | 879,776 |
CHEMBL5979 | CHEMBL1333813 | C=CCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 385 | 1 | 22 | train | 879,777 |
CHEMBL5979 | CHEMBL1334710 | CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 35,800 | 1 | 25 | train | 879,778 |
CHEMBL5979 | CHEMBL1335027 | N#Cc1ccc(C(=O)Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 86,800 | 1 | 25 | train | 879,779 |
CHEMBL5979 | CHEMBL1335905 | COCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 8,920 | 1 | 27 | train | 879,780 |
CHEMBL5979 | CHEMBL1339179 | O=C(Nc1nc[nH]n1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 71,300 | 1 | 26 | train | 879,781 |
CHEMBL5979 | CHEMBL1339488 | CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCc1cccc(C)c1)c1ccccc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 64,944 | 1 | 38 | train | 879,782 |
CHEMBL5979 | CHEMBL1339984 | CC(C)CN=C(S)NNC(=O)c1ccco1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 73,926 | 1 | 16 | train | 879,783 |
CHEMBL5979 | CHEMBL1348184 | O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(CCc2ccccc2)n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 30,600 | 1 | 25 | train | 879,784 |
CHEMBL5979 | CHEMBL1348579 | COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 64,279 | 1 | 30 | train | 879,785 |
CHEMBL5979 | CHEMBL1358862 | Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 80,242 | 1 | 22 | train | 879,786 |
CHEMBL5979 | CHEMBL1358976 | CCCc1nn(C(C)=O)c2c1C(=O)CC(C)(C)C2 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 19,100 | 1 | 18 | train | 879,787 |
CHEMBL5979 | CHEMBL1362009 | CC1CC(C)(C)NCCNC(C)CC(C)(C)NCCN1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 5,850 | 1 | 20 | train | 879,788 |
CHEMBL5979 | CHEMBL1362830 | COc1cccc(Cc2nnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]2)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 1,630 | 1 | 25 | train | 879,789 |
CHEMBL5979 | CHEMBL1363085 | O=C(Nc1nc[nH]n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 4,570 | 1 | 25 | train | 879,790 |
CHEMBL5979 | CHEMBL1363403 | CCCCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 912 | 1 | 20 | train | 879,791 |
CHEMBL5979 | CHEMBL1363961 | CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)cc1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 8,630 | 1 | 21 | train | 879,792 |
CHEMBL5979 | CHEMBL1366670 | COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 19,400 | 1 | 23 | train | 879,793 |
CHEMBL5979 | CHEMBL1368399 | COc1cccc(Cc2nnc(N3C(=O)c4ccccc4C3=O)[nH]2)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 1,190 | 1 | 25 | train | 879,794 |
CHEMBL5979 | CHEMBL1368421 | O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nnc(Cc2ccc(F)cc2)[nH]1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 4,200 | 1 | 24 | train | 879,795 |
CHEMBL5979 | CHEMBL1369256 | COC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 911 | 1 | 18 | train | 879,796 |
CHEMBL5979 | CHEMBL1370263 | O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 49,800 | 1 | 18 | train | 879,797 |
CHEMBL5979 | CHEMBL1371339 | Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 5,780 | 1 | 19 | train | 879,798 |
CHEMBL5979 | CHEMBL1371849 | CN(C)C1=C(Cl)C(=O)N(c2nnc(Cc3ccccc3)[nH]2)C1=O | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 4,490 | 1 | 23 | train | 879,799 |
CHEMBL5979 | CHEMBL1372043 | Cc1cc(=O)oc2c(OS(C)(=O)=O)c(OS(C)(=O)=O)ccc12 | MISPFLVLAIGTCLTNSLVPEKEKDPKYWRDQAQETLKYALELQKLNTNVAKNVIMFLGDGMGVSTVTAARILKGQLHHNPGEETRLEMDKFPFVALSKTYNTNAQVPDSAGTATAYLCGVKANEGTVGVSAATERSRCNTTQGNEVTSILRWAKDAGKSVGIVTTTRVNHATPSAAYAHSADRDWYSDNEMPPEALSQGCKDIAYQLMHNIRDIDVIMGGGRKYMYPKNKTDVEYESDEKARGTRLDGLDLVDTWKSFKPRYKHSHFIWNRTELLTLDPHNVDYLLGLFEPGDMQYELNRNNVTDPSLSEMVVVAIQIL... | P05186 | 2,160 | 1 | 22 | train | 879,800 |
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