seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1 | 0.0753 | 7.123205 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.395648 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCC1 | 0.0503 | 7.298432 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.507982 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1 | 0.0225 | 7.647818 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.731966 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCCC1 | 0.0134 | 7.872895 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.876259 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCCC1 | 0.0185 | 7.732828 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.786465 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCC1 | 0.0173 | 7.761954 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.805136 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC1 | 0.0048 | 8.318759 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.162092 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCOCC1 | 0.0346 | 7.460924 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCOCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.612152 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSCC1 | 0.238 | 6.623423 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.075248 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CCSC1 | 0.0083 | 8.080922 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.00962 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1Cc2ccccc2C1 | 0.0053 | 8.275724 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3Cc4ccccc4C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.134504 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C1CC(C1)c1ccccc1 | 0.0038 | 8.420217 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CC(c4ccccc4)C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.227135 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.00028 | 9.552842 | C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 1.953237 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.003 | 8.522879 | C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 0.0017 | 8.769551 | CC(C)(C)NC(=O)C1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 1.451086 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 | 0.002 | 8.69897 | CC(C)(C)NC(=O)C1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 | 1.405838 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.01 | 8 | C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.957743 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0052 | 8.283997 | C[C@@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.139807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0014 | 8.853872 | C[C@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.505142 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0004 | 9.39794 | C[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.853933 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.00075 | 9.124939 | C[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.678917 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0081 | 8.091515 | CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.016411 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0043 | 8.366531 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.192718 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0026 | 8.585027 | CC(C)[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 1.332791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.00026 | 9.585027 | CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 1.97387 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0026 | 8.585027 | CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.332791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.0013 | 8.886057 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.525775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.00095 | 9.022276 | CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.613103 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2CC1C(=O)NC(C)(C)C | 0.00042 | 9.376751 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.840349 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(C)S1(=O)=O | 0.71 | 6.148742 | CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(C)S1(=O)=O | -0.22906 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)NC)S1(=O)=O | 25 | 4.60206 | CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)NC)S1(=O)=O | -1.220605 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 | 2.2 | 5.657578 | O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S1(=O)=O)Nc1nccs1 | -0.543935 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(=O)NC)S2(=O)=O)c1 | 0.039 | 7.408936 | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1 | 0.578824 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S(=O)(=O)N(Cc2cccc(I)c2)[C@@H]1COc1ccccc1 | 0.093 | 7.031517 | O=S1(=O)N(Cc2cccc(I)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(I)c1 | 0.336869 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(Cc2cccc(c2)-c2cccs2)[C@@H]1COc1ccccc1 | 2.2 | 5.657578 | O=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1 | -0.543935 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(Cc2ccc(cc2)-c2cccs2)[C@@H]1COc1ccccc1 | 0.92 | 6.036212 | O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1 | -0.3012 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O | 0.51 | 6.29243 | CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O | -0.136944 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O | 1.4 | 5.853872 | CNC(=O)CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O | -0.418095 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 | 0.35 | 6.455932 | O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O)Nc1nccs1 | -0.032127 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 | 0.063 | 7.200659 | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1 | 0.445302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 | 0.086 | 7.065502 | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1 | 0.358656 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 | 0.011 | 7.958607 | CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1 | 0.931207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 | 0.51 | 6.29243 | O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(I)c2)S1(=O)=O)Nc1nccs1 | -0.136944 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 | 0.14 | 6.853872 | O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(-c3cccs3)c2)S1(=O)=O)Nc1nccs1 | 0.222984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(cc2)-c2cccs2)S(=O)(=O)N(CC(=O)Nc2nccs2)[C@@H]1COc1ccccc1 | 1.8 | 5.744728 | O=C(CN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccc(-c3cccs3)cc2)S1(=O)=O)Nc1nccs1 | -0.488065 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2cccc(c2)-c2cccs2)S(=O)(=O)N(Cc2ccc(cc2)-c2cccs2)[C@@H]1COc1ccccc1 | 6 | 5.221849 | O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1 | -0.823271 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 0.0073 | 8.136677 | COC(O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 1.045364 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 | 0.023 | 7.638272 | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 0.725847 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(N=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)N=O)S2(=O)=O)c1 | 0.0034 | 8.468521 | CC(N=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)N=O)c3)S2(=O)=O)c1 | 1.258102 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(c3)C(C)=O)S2(=O)=O)c1 | 0.059 | 7.229148 | CC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1 | 0.463566 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CCO)c3)S2(=O)=O)c1 | 0.043 | 7.366531 | O=S1(=O)N(Cc2cccc(CCO)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1 | 0.55164 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC | 0.54 | 6.267606 | COC(Cc1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC | -0.152858 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1 | 0.0031 | 8.508638 | O=S1(=O)N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1 | 1.28382 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)S2(=O)=O)cc1 | 0.084 | 7.075721 | COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1 | 0.365207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.0008 | 9.09691 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.660949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00192 | 8.716699 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.417203 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00183 | 8.737549 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.43057 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00179 | 8.747147 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.436723 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00128 | 8.89279 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.530092 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00112 | 8.950782 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.567269 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00198 | 8.703335 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.408636 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00173 | 8.761954 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.446215 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00198 | 8.703335 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.408636 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00198 | 8.703335 | CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.408636 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00122 | 8.91364 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.543458 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00326 | 8.486782 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.269809 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1cccc(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00713 | 8.146911 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.051924 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00539 | 8.268412 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.129816 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.004 | 8.39794 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.212854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00165 | 8.782516 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.459397 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00329 | 8.482804 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)ccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)ccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.267258 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00164 | 8.785156 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.46109 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0039 | 8.408936 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccc(F)c(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)c(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.219903 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.005 | 8.30103 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.150727 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 | 0.16 | 6.79588 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 | 0.185807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 0.075 | 7.124939 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 0.396759 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 | 0.14 | 6.853872 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1 | 0.222984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCS(C)(=O)=O | 1.03 | 5.987163 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCS(C)(=O)=O | -0.332645 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0524 | 7.280669 | C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.496595 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1OCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.169 | 6.772113 | C[C@H]1OCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.170571 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0114 | 7.943095 | C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.921262 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0223 | 7.651695 | C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.734452 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0054 | 8.267606 | CC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.1293 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.0131 | 7.882729 | CC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.882563 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.011 | 7.958607 | CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.931207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.003 | 8.522879 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.012 | 7.920819 | CC(C)C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 0.03 | 7.522879 | CC(C)C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3CC2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.65187 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0003 | 9.522879 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.934028 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 | 0.00003 | 10.522879 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1 | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 | 0.00003 | 10.522879 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCOC1 | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1 | 0.00033 | 9.481486 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCCC1 | 1.907492 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1 | 0.00003 | 10.522879 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1 | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1 | 0.00003 | 10.522879 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCCOC1 | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCOCC1 | 0.00122 | 8.91364 | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCOCC1 | 1.543458 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 3 | 5.522879 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | -0.630287 |
PQITLWKRPLVTVKIGGQLREALLDTGADDTVLEDINLPGKWKPKMIGGVGGFIKVKQYEQVLIEICGKKVIGTVLVGPTPVNIIGRNMLTQIGCTLNF | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 0.000006 | 11.221848 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 3.023202 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 | 0.694 | 6.15864 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 | -0.222714 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1COCC=C1 | 0.314 | 6.50307 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C=CCOC1 | -0.001907 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COCC=C1 | 0.0489 | 7.310691 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C=CCOC1 | 0.515841 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.