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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1795168 | CHEMBL1821748 | CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 4,980 | 1 | 16 | train | 35,417 |
CHEMBL1795168 | CHEMBL1823802 | Cc1cc(CC2SC(=O)NC2=O)cc(C)c1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 9,560 | 1 | 17 | train | 35,418 |
CHEMBL1795168 | CHEMBL1823803 | Cc1cc(C)cc(CC2SC(=O)NC2=O)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 13,340 | 1 | 16 | train | 35,419 |
CHEMBL1795168 | CHEMBL1823804 | O=C1NC(=O)C(Cc2ccc3c(c2)OC(F)(F)O3)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 5,230 | 1 | 19 | train | 35,420 |
CHEMBL1795168 | CHEMBL1823805 | CN1C(=O)/C(=C\c2ccccc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 15,120 | 1 | 15 | train | 35,421 |
CHEMBL1795168 | CHEMBL1823806 | O=C1NC(=O)/C(=C\c2cc(Br)c(O)cc2Br)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 2,930 | 1 | 17 | train | 35,422 |
CHEMBL1795168 | CHEMBL1823807 | O=C1NC(=O)/C(=C\c2cccc(Br)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 860 | 1 | 15 | train | 35,423 |
CHEMBL1795168 | CHEMBL1823808 | COc1cc(/C=C2/SC(=S)NC2=O)c(OC)cc1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 4,470 | 1 | 19 | train | 35,424 |
CHEMBL1795168 | CHEMBL1823809 | CCCN1C(=O)S/C(=C/c2ccncc2)C1=O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 19,440 | 1 | 17 | train | 35,425 |
CHEMBL1795168 | CHEMBL1823810 | O=C(O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 9,630 | 1 | 19 | train | 35,426 |
CHEMBL1795168 | CHEMBL1823812 | O=C1NC(=O)/C(=C\c2ccncc2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 22,270 | 1 | 14 | train | 35,427 |
CHEMBL1795168 | CHEMBL1823813 | O=C1NC(=S)S/C1=C/c1ccncc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 5,970 | 1 | 14 | train | 35,428 |
CHEMBL1795168 | CHEMBL1823814 | O=C(/C=C1/SC(=O)NC1=O)Nc1ccccc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 11,050 | 1 | 17 | train | 35,429 |
CHEMBL1795168 | CHEMBL1823815 | O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 13,650 | 1 | 18 | train | 35,430 |
CHEMBL1795168 | CHEMBL1823816 | O=S(=O)([O-])Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1.[Na+] | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 3,360 | 1 | 22 | train | 35,431 |
CHEMBL1795168 | CHEMBL183906 | O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 3,618.5 | 1 | 18 | train | 35,432 |
CHEMBL1795168 | CHEMBL2018126 | O=C1NC(=S)S/C1=C\c1ccc(O)c(Br)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,024 | 1 | 16 | train | 35,433 |
CHEMBL1795168 | CHEMBL2218926 | CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 938.5 | 1 | 18 | train | 35,434 |
CHEMBL1795168 | CHEMBL224214 | N#CC(C#N)=NNc1cccc(Cl)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 18,268.5 | 1 | 14 | train | 35,435 |
CHEMBL1795168 | CHEMBL224467 | O=C1NC(=S)S/C1=C\c1ccc(Br)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,658 | 1 | 15 | train | 35,436 |
CHEMBL1795168 | CHEMBL230515 | COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccccc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 401.55 | 1 | 24 | train | 35,437 |
CHEMBL1795168 | CHEMBL231616 | NC(=S)N/N=C/c1ncccc1N | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 4,733 | 1 | 13 | train | 35,438 |
CHEMBL1795168 | CHEMBL2348829 | O=C1NC(=S)S/C1=C\c1cccc(Br)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 556.5 | 1 | 15 | train | 35,439 |
CHEMBL1795168 | CHEMBL255822 | COc1cc(/C=C2\SC(=S)NC2=O)ccc1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,730 | 1 | 17 | train | 35,440 |
CHEMBL1795168 | CHEMBL289159 | COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,766 | 1 | 28 | train | 35,441 |
CHEMBL1795168 | CHEMBL305695 | N#CC(C#N)=Cc1ccc(O)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 953.5 | 1 | 13 | train | 35,442 |
CHEMBL1795168 | CHEMBL338790 | Nc1ccc2c3c(cccc13)C(=O)NC2=O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 137,641 | 1 | 16 | train | 35,443 |
CHEMBL1795168 | CHEMBL35 | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 53,230 | 1 | 21 | train | 35,444 |
CHEMBL1795168 | CHEMBL380899 | CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 2,596.5 | 1 | 16 | train | 35,445 |
CHEMBL1795168 | CHEMBL3890124 | O=C1NC(=O)/C(=C\c2ccc(OCCOc3ccccc3Cl)cc2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 437.45 | 1 | 25 | train | 35,446 |
CHEMBL1795168 | CHEMBL3891346 | O=C1NC(=S)S/C1=C\c1cccc(C(F)(F)F)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,724 | 1 | 18 | train | 35,447 |
CHEMBL1795168 | CHEMBL3893332 | COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccc(C)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 270 | 1 | 25 | train | 35,448 |
CHEMBL1795168 | CHEMBL3901608 | O=C(/C=C1\SC(=S)NC1=O)Nc1cccc(O)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 7,116.5 | 1 | 18 | train | 35,449 |
CHEMBL1795168 | CHEMBL3909388 | CN(C)c1ccc(/C=C2/Oc3ccccc3C2=O)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 636 | 1 | 20 | train | 35,450 |
CHEMBL1795168 | CHEMBL3911800 | O=C1NC(=O)/C(=C/c2ccncc2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 11,611 | 1 | 14 | train | 35,451 |
CHEMBL1795168 | CHEMBL3917957 | CC(=O)NC1=NC(=O)/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 4,162 | 1 | 27 | train | 35,452 |
CHEMBL1795168 | CHEMBL3924991 | O=C1NC(=O)/C(=C\c2ccc(OCCCOc3ccccc3Cl)cc2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 729.5 | 1 | 26 | train | 35,453 |
CHEMBL1795168 | CHEMBL3927255 | O=C1NC(=O)/C(=C/c2ccc(O)c(Br)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 2,011.5 | 1 | 16 | train | 35,454 |
CHEMBL1795168 | CHEMBL3928502 | CCCN1C(=O)S/C(=C\c2ccncc2)C1=O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 10,135.5 | 1 | 17 | train | 35,455 |
CHEMBL1795168 | CHEMBL3929569 | O=C(/C=C1\SC(=S)NC1=O)Nc1ccccc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 5,761 | 1 | 17 | train | 35,456 |
CHEMBL1795168 | CHEMBL3930279 | COc1cc(/C=C2\SC(=S)NC2=O)cc(OC)c1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 2,330.5 | 1 | 19 | train | 35,457 |
CHEMBL1795168 | CHEMBL3936343 | O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 5,035 | 1 | 26 | train | 35,458 |
CHEMBL1795168 | CHEMBL3938874 | O=C1NC(=S)S/C1=C\c1ccncc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 3,112.5 | 1 | 14 | train | 35,459 |
CHEMBL1795168 | CHEMBL3945250 | c1ccc(C2CC2NC2CCNCC2)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,801 | 1 | 16 | train | 35,460 |
CHEMBL1795168 | CHEMBL3948168 | CN(C)c1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 474.5 | 1 | 21 | train | 35,461 |
CHEMBL1795168 | CHEMBL3956103 | COc1cccc(/C=C2\SC(=O)N(CCN)C2=O)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 42,919 | 1 | 19 | train | 35,462 |
CHEMBL1795168 | CHEMBL3956710 | O=C1NC(=S)S/C1=C\c1cc(Br)c(Cl)cc1Br | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,527.5 | 1 | 17 | train | 35,463 |
CHEMBL1795168 | CHEMBL3959175 | O=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 492.7 | 1 | 24 | train | 35,464 |
CHEMBL1795168 | CHEMBL3965817 | N#C/C(=C/c1ccc(O)cc1)C(=O)O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 20,850 | 1 | 14 | train | 35,465 |
CHEMBL1795168 | CHEMBL3967264 | O=C(O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 5,021 | 1 | 19 | train | 35,466 |
CHEMBL1795168 | CHEMBL3967845 | O=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,715 | 1 | 17 | train | 35,467 |
CHEMBL1795168 | CHEMBL3970270 | CCc1ccc(OCCCOc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 357.55 | 1 | 27 | train | 35,468 |
CHEMBL1795168 | CHEMBL3976274 | O=C1NC(=O)/C(=C/c2cccc3nccnc23)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,699.5 | 1 | 18 | train | 35,469 |
CHEMBL1795168 | CHEMBL3979616 | O=C1/C(=C\c2ccccc2O)Oc2cc(O)ccc21 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 77 | 1 | 19 | train | 35,470 |
CHEMBL1795168 | CHEMBL3982310 | COc1cccc2c1OC(C(=O)C1=C(O)C(=O)N(c3nc(C)c(C)s3)C1c1ccco1)C2 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 1,720.5 | 1 | 32 | train | 35,471 |
CHEMBL1795168 | CHEMBL457 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 88,945.5 | 1 | 18 | train | 35,472 |
CHEMBL1795168 | CHEMBL472 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 20,385.5 | 1 | 33 | train | 35,473 |
CHEMBL1795168 | CHEMBL496587 | O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 448.5 | 1 | 15 | train | 35,474 |
CHEMBL1795168 | CHEMBL500110 | CN1C(=O)/C(=C/c2ccccc2)SC1=S | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 7,883 | 1 | 15 | train | 35,475 |
CHEMBL1795168 | CHEMBL53463 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 42,105.5 | 1 | 39 | train | 35,476 |
CHEMBL1795168 | CHEMBL568150 | O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 3,260 | 1 | 18 | train | 35,477 |
CHEMBL1795168 | CHEMBL572 | O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 9,958 | 1 | 17 | train | 35,478 |
CHEMBL1795168 | CHEMBL595 | CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 4,510 | 1 | 25 | train | 35,479 |
CHEMBL1795168 | CHEMBL602048 | CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O | MSLTSSSSVRVEWIAAVTIAAGTAAIGYLAYKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKKKET | Q9NZ45 | 7,360 | 1 | 23 | train | 35,480 |
CHEMBL1795180 | CHEMBL1688473 | Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 54 | 1 | 28 | train | 35,581 |
CHEMBL1795180 | CHEMBL1688486 | Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 27 | 1 | 27 | train | 35,582 |
CHEMBL1795180 | CHEMBL1829173 | CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 3.2 | 1 | 32 | train | 35,583 |
CHEMBL1795180 | CHEMBL1829174 | Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 13,518 | 1 | 37 | train | 35,584 |
CHEMBL1795180 | CHEMBL2022243 | Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 520 | 1 | 29 | train | 35,585 |
CHEMBL1795180 | CHEMBL2022244 | Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 3,700 | 1 | 30 | train | 35,586 |
CHEMBL1795180 | CHEMBL2022247 | Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 1,100 | 1 | 29 | train | 35,587 |
CHEMBL1795180 | CHEMBL2022252 | Cc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 470 | 1 | 32 | train | 35,588 |
CHEMBL1795180 | CHEMBL2022255 | COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-c1c(C)cccc1C | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 1,600 | 1 | 31 | train | 35,589 |
CHEMBL1795180 | CHEMBL2022256 | Cc1cccc(C)c1-c1cc(COc2ccc3c(c2)OCC3CC(=O)O)ccc1OCc1ccccc1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 170 | 1 | 37 | train | 35,590 |
CHEMBL1795180 | CHEMBL2022257 | Cc1ccc(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 1,600 | 1 | 29 | train | 35,591 |
CHEMBL1795180 | CHEMBL2022258 | Cc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 130 | 1 | 30 | train | 35,592 |
CHEMBL1795180 | CHEMBL2022576 | Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 100 | 1 | 37 | train | 35,593 |
CHEMBL1795180 | CHEMBL2022577 | CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 250 | 1 | 35 | train | 35,594 |
CHEMBL1795180 | CHEMBL2022582 | CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)COC4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 67 | 1 | 35 | train | 35,595 |
CHEMBL1795180 | CHEMBL2022584 | CCOCCOc1cc(C)c(-c2cccc(CNc3ccc4c(c3)OCC4CC(=O)O)c2)c(C)c1.Cl | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 110 | 1 | 36 | train | 35,596 |
CHEMBL1795180 | CHEMBL2047149 | CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 240 | 1 | 35 | train | 35,597 |
CHEMBL1795180 | CHEMBL2047150 | CCOCCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 7,400 | 1 | 35 | train | 35,598 |
CHEMBL1795180 | CHEMBL2047151 | Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 83 | 1 | 36 | train | 35,599 |
CHEMBL1795180 | CHEMBL2047152 | Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 110 | 1 | 36 | train | 35,600 |
CHEMBL1795180 | CHEMBL2047153 | Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 2,200 | 1 | 36 | train | 35,601 |
CHEMBL1795180 | CHEMBL2047154 | Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 210 | 1 | 38 | train | 35,602 |
CHEMBL1795180 | CHEMBL2047155 | Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 170 | 1 | 38 | train | 35,603 |
CHEMBL1795180 | CHEMBL2047156 | Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 510 | 1 | 38 | train | 35,604 |
CHEMBL1795180 | CHEMBL2047157 | Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 170 | 1 | 40 | train | 35,605 |
CHEMBL1795180 | CHEMBL2047158 | CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 170 | 1 | 37 | train | 35,606 |
CHEMBL1795180 | CHEMBL2047159 | Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 140 | 1 | 38 | train | 35,607 |
CHEMBL1795180 | CHEMBL2047160 | Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 170 | 1 | 39 | train | 35,608 |
CHEMBL1795180 | CHEMBL2047161 | Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.Cl | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 66 | 1 | 38 | train | 35,609 |
CHEMBL1795180 | CHEMBL2047162 | Cc1nc(C)c(COc2cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c(C)c2)s1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 360 | 1 | 38 | train | 35,610 |
CHEMBL1795180 | CHEMBL2047163 | Cc1cc(OCc2cccc3nccn23)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 190 | 1 | 40 | train | 35,611 |
CHEMBL1795180 | CHEMBL2047164 | CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 56 | 1 | 39 | train | 35,612 |
CHEMBL1795180 | CHEMBL2047165 | Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OC1CCS(=O)(=O)CC1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 400 | 1 | 40 | train | 35,613 |
CHEMBL1795180 | CHEMBL2047166 | Cc1c(C)c(-c2cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c2)c(C)c(C)c1OCCCS(C)(=O)=O | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 120 | 1 | 39 | train | 35,614 |
CHEMBL1795180 | CHEMBL2047167 | Cc1cc(OC2CCS(=O)(=O)CC2)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 270 | 1 | 39 | train | 35,615 |
CHEMBL1795180 | CHEMBL2047168 | Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | MDLPPQLSFALYVSAFALGFPLNLLAIRGAVSHAKLRLTPSLVYTLHLACSDLLLAITLPLKAVEALASGVWPLPLPFCPVFALAHFAPLYAGGGFLAALSAGRYLGAAFPFGYQAIRRPCYSWGVCVAIWALVLCHLGLALGLEAPRGWVDNTTSSLGINIPVNGSPVCLEAWDPDSARPARLSFSILLFFLPLVITAFCYVGCLRALVHSGLSHKRKLRAAWVAGGALLTLLLCLGPYNASNVASFINPDLEGSWRKLGLITGAWSVVLNPLVTGYLGTGPGQGTICVTRTPRGTIQK | Q8K3T4 | 200 | 1 | 38 | train | 35,616 |
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