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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1293304 | CHEMBL1342776 | CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N2CCCCC2)C(=O)N(C)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 4,557 | 1 | 30 | train | 19,329 |
CHEMBL1293304 | CHEMBL1343099 | CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 55,803 | 1 | 20 | train | 19,330 |
CHEMBL1293304 | CHEMBL1343532 | COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 108,274 | 1 | 34 | train | 19,331 |
CHEMBL1293304 | CHEMBL1344422 | Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 26,099 | 1 | 21 | train | 19,332 |
CHEMBL1293304 | CHEMBL1344572 | N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 103,877 | 1 | 33 | train | 19,333 |
CHEMBL1293304 | CHEMBL1346060 | C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 48,334 | 1 | 30 | train | 19,334 |
CHEMBL1293304 | CHEMBL1346195 | O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 43,930 | 1 | 27 | train | 19,335 |
CHEMBL1293304 | CHEMBL1346486 | C[C@@H]1Cc2c(O)c(O)cc(O)c2C(=O)O1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 103,935 | 1 | 15 | train | 19,336 |
CHEMBL1293304 | CHEMBL1346865 | Oc1[nH]c2ccc(Br)cc2c1N=Nc1nn[nH]n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 14,040 | 1 | 18 | train | 19,337 |
CHEMBL1293304 | CHEMBL1347598 | Br.CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,858 | 1 | 23 | train | 19,338 |
CHEMBL1293304 | CHEMBL1348355 | O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 133,712 | 1 | 25 | train | 19,339 |
CHEMBL1293304 | CHEMBL1348800 | CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 73,371 | 1 | 18 | train | 19,340 |
CHEMBL1293304 | CHEMBL1349197 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 52,857 | 1 | 24 | train | 19,341 |
CHEMBL1293304 | CHEMBL1349475 | O=C(O)c1cccc(-n2cccc2/C=C\[N+](=O)[O-])c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 83,749 | 1 | 19 | train | 19,342 |
CHEMBL1293304 | CHEMBL1349676 | COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 46,914 | 1 | 38 | train | 19,343 |
CHEMBL1293304 | CHEMBL1349942 | CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCN(CC)CC1.O=C(O)C(=O)O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 82,677 | 1 | 37 | train | 19,344 |
CHEMBL1293304 | CHEMBL1350912 | O=[N+]([O-])c1ccc2nc(O)c(/C=C(\O)c3ccccc3)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,071 | 1 | 23 | train | 19,345 |
CHEMBL1293304 | CHEMBL1351297 | CSCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 6,986 | 1 | 28 | train | 19,346 |
CHEMBL1293304 | CHEMBL1351549 | O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc(Br)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 64,935 | 1 | 27 | train | 19,347 |
CHEMBL1293304 | CHEMBL1351799 | CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,906 | 1 | 29 | train | 19,348 |
CHEMBL1293304 | CHEMBL1353023 | CCCCN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc3c(c2)OCO3)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,540 | 1 | 26 | train | 19,349 |
CHEMBL1293304 | CHEMBL1353112 | CCCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CC)SC1=S | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 48,221 | 1 | 24 | train | 19,350 |
CHEMBL1293304 | CHEMBL1353461 | O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,117 | 1 | 26 | train | 19,351 |
CHEMBL1293304 | CHEMBL1353916 | Cc1noc(C)c1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 49,249 | 1 | 24 | train | 19,352 |
CHEMBL1293304 | CHEMBL1355007 | Cc1n[nH]c(O)c1N=Nc1ccc(S(N)(=O)=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 78,883 | 1 | 19 | train | 19,353 |
CHEMBL1293304 | CHEMBL1356350 | CC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 33,351 | 1 | 24 | train | 19,354 |
CHEMBL1293304 | CHEMBL1358059 | COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 22,141 | 1 | 27 | train | 19,355 |
CHEMBL1293304 | CHEMBL1359469 | CCOC(=O)c1cc(-c2ccccc2)sc1N=C(S)Nc1cc(C)ccn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 11,146 | 1 | 27 | train | 19,356 |
CHEMBL1293304 | CHEMBL1360263 | CCCCCN1C=CC=C/C1=C\C=C(C#N)C#N | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 30,304 | 1 | 18 | train | 19,357 |
CHEMBL1293304 | CHEMBL1360321 | CN1C(=O)NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 33,327 | 1 | 19 | train | 19,358 |
CHEMBL1293304 | CHEMBL1360323 | O=C(O)CCC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 82,148 | 1 | 22 | train | 19,359 |
CHEMBL1293304 | CHEMBL1360509 | O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1csc(N2CCOCC2)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 84,903 | 1 | 26 | train | 19,360 |
CHEMBL1293304 | CHEMBL1361188 | O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 9,266 | 1 | 30 | train | 19,361 |
CHEMBL1293304 | CHEMBL1362444 | CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,679 | 1 | 27 | train | 19,362 |
CHEMBL1293304 | CHEMBL1362862 | COc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 29,160 | 1 | 26 | train | 19,363 |
CHEMBL1293304 | CHEMBL136344 | N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 133,758 | 1 | 16 | train | 19,364 |
CHEMBL1293304 | CHEMBL1363496 | Nc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 85,671 | 1 | 19 | train | 19,365 |
CHEMBL1293304 | CHEMBL1363989 | O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 39,938 | 1 | 25 | train | 19,366 |
CHEMBL1293304 | CHEMBL1364101 | C[C@@H]1O[C@@H](OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,576 | 1 | 44 | train | 19,367 |
CHEMBL1293304 | CHEMBL1364410 | COc1ccc2[nH]c(SCC(=O)Nc3nonc3C)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,448 | 1 | 22 | train | 19,368 |
CHEMBL1293304 | CHEMBL1364595 | Cc1n[nH]c(NNC(=O)c2ccccc2)c1[N+](=O)[O-] | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 15,157 | 1 | 19 | train | 19,369 |
CHEMBL1293304 | CHEMBL1364729 | CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,455 | 1 | 21 | train | 19,370 |
CHEMBL1293304 | CHEMBL1365234 | CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,260 | 1 | 28 | train | 19,371 |
CHEMBL1293304 | CHEMBL1365400 | CCN1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 39,169 | 1 | 25 | train | 19,372 |
CHEMBL1293304 | CHEMBL1365461 | Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(Cc4ccccc4)c3nc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 25,906 | 1 | 33 | train | 19,373 |
CHEMBL1293304 | CHEMBL1365813 | CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 31,328 | 1 | 28 | train | 19,374 |
CHEMBL1293304 | CHEMBL1365898 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)C2C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,499 | 1 | 25 | train | 19,375 |
CHEMBL1293304 | CHEMBL1366453 | CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 27,908 | 1 | 30 | train | 19,376 |
CHEMBL1293304 | CHEMBL1366561 | CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(F)cc3)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,745 | 1 | 25 | train | 19,377 |
CHEMBL1293304 | CHEMBL1366593 | Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 24,884 | 1 | 30 | train | 19,378 |
CHEMBL1293304 | CHEMBL1366788 | CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 27,833 | 1 | 25 | train | 19,379 |
CHEMBL1293304 | CHEMBL1368559 | O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,705 | 1 | 19 | train | 19,380 |
CHEMBL1293304 | CHEMBL1368728 | COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,817 | 1 | 25 | train | 19,381 |
CHEMBL1293304 | CHEMBL1369102 | CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CCCC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,041 | 1 | 38 | train | 19,382 |
CHEMBL1293304 | CHEMBL1369154 | Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,145 | 1 | 27 | train | 19,383 |
CHEMBL1293304 | CHEMBL1369231 | CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 120,247 | 1 | 24 | train | 19,384 |
CHEMBL1293304 | CHEMBL1369950 | COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 23,830 | 1 | 26 | train | 19,385 |
CHEMBL1293304 | CHEMBL1370447 | COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 3,152 | 1 | 26 | train | 19,386 |
CHEMBL1293304 | CHEMBL1370508 | COc1c(O)cccc1[C@@H](O)C1CCN(CCc2ccc(F)cc2)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,807 | 1 | 26 | train | 19,387 |
CHEMBL1293304 | CHEMBL1370952 | COc1ccc(C2=CC3=CC(=O)C(C)(O)C(=O)C3=CO2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 45,572 | 1 | 22 | train | 19,388 |
CHEMBL1293304 | CHEMBL1371292 | CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 49,495 | 1 | 20 | train | 19,389 |
CHEMBL1293304 | CHEMBL1371718 | O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NCC1CCCO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,736 | 1 | 29 | train | 19,390 |
CHEMBL1293304 | CHEMBL1372238 | COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 17,687 | 1 | 25 | train | 19,391 |
CHEMBL1293304 | CHEMBL1372505 | CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,405 | 1 | 24 | train | 19,392 |
CHEMBL1293304 | CHEMBL1372920 | O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,106 | 1 | 23 | train | 19,393 |
CHEMBL1293304 | CHEMBL1373556 | O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1c[nH]c2ccccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 52,175 | 1 | 26 | train | 19,394 |
CHEMBL1293304 | CHEMBL1373655 | CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,872 | 1 | 24 | train | 19,395 |
CHEMBL1293304 | CHEMBL1374016 | O=C(O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 4,194 | 1 | 25 | train | 19,396 |
CHEMBL1293304 | CHEMBL1374603 | COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 14,296 | 1 | 34 | train | 19,397 |
CHEMBL1293304 | CHEMBL1375636 | O=C1Nc2cc(Cl)cnc2N2CCCC12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 16,830 | 1 | 15 | train | 19,398 |
CHEMBL1293304 | CHEMBL1376421 | CC(C)CC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 34,229 | 1 | 25 | train | 19,399 |
CHEMBL1293304 | CHEMBL1376453 | O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc([N+](=O)[O-])cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 197,535 | 1 | 29 | train | 19,400 |
CHEMBL1293304 | CHEMBL1376711 | O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccco1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 10,415 | 1 | 22 | train | 19,401 |
CHEMBL1293304 | CHEMBL1377441 | O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 29,438 | 1 | 31 | train | 19,402 |
CHEMBL1293304 | CHEMBL1377943 | COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 69,164 | 1 | 27 | train | 19,403 |
CHEMBL1293304 | CHEMBL1378413 | COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 4,601 | 1 | 28 | train | 19,404 |
CHEMBL1293304 | CHEMBL1378580 | Cc1ccc2oc(=O)c(/C=C(\O)c3cccs3)nc2c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 21,296 | 1 | 20 | train | 19,405 |
CHEMBL1293304 | CHEMBL1379164 | N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 89,435 | 1 | 22 | train | 19,406 |
CHEMBL1293304 | CHEMBL1379182 | O=C1NC(=O)/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)S1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 13,168 | 1 | 20 | train | 19,407 |
CHEMBL1293304 | CHEMBL1380676 | Cc1ccc(Cl)c2c(N=Nc3ccccc3)c(O)[nH]c12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 18,558 | 1 | 20 | train | 19,408 |
CHEMBL1293304 | CHEMBL1380856 | COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,196 | 1 | 30 | train | 19,409 |
CHEMBL1293304 | CHEMBL1381495 | CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 20,146 | 1 | 30 | train | 19,410 |
CHEMBL1293304 | CHEMBL1382572 | CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 55,296 | 1 | 18 | train | 19,411 |
CHEMBL1293304 | CHEMBL1382785 | O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,378 | 1 | 37 | train | 19,412 |
CHEMBL1293304 | CHEMBL1383332 | Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 46,406 | 1 | 24 | train | 19,413 |
CHEMBL1293304 | CHEMBL1383461 | CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccccc2)s1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 33,938 | 1 | 28 | train | 19,414 |
CHEMBL1293304 | CHEMBL1384247 | COc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2nnc3ccccc32)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 88,530 | 1 | 28 | train | 19,415 |
CHEMBL1293304 | CHEMBL1384354 | CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,321 | 1 | 24 | train | 19,416 |
CHEMBL1293304 | CHEMBL1384670 | COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,630 | 1 | 27 | train | 19,417 |
CHEMBL1293304 | CHEMBL1385559 | COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 6,404 | 1 | 31 | train | 19,418 |
CHEMBL1293304 | CHEMBL1386348 | Cc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 22,911 | 1 | 34 | train | 19,419 |
CHEMBL1293304 | CHEMBL1386945 | Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 40,523 | 1 | 29 | train | 19,420 |
CHEMBL1293304 | CHEMBL1387109 | C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(F)cc2)s1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 113,920 | 1 | 30 | train | 19,421 |
CHEMBL1293304 | CHEMBL1387110 | Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,222 | 1 | 27 | train | 19,422 |
CHEMBL1293304 | CHEMBL1387618 | CCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 68,014 | 1 | 20 | train | 19,423 |
CHEMBL1293304 | CHEMBL1387790 | CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 27,116 | 1 | 28 | train | 19,424 |
CHEMBL1293304 | CHEMBL1388300 | Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 147,924 | 1 | 29 | train | 19,425 |
CHEMBL1293304 | CHEMBL1388398 | CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 38,895 | 1 | 28 | train | 19,426 |
CHEMBL1293304 | CHEMBL1389032 | O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 29,546 | 1 | 22 | train | 19,427 |
CHEMBL1293304 | CHEMBL1389549 | COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,669 | 1 | 33 | train | 19,428 |
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