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)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1 | 0.392 | 6.406714 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCOC1 | -0.063679 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1 | 0.308 | 6.511449 | CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCOC1 | 0.003464 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CNC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCNC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CCCCNC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 1.5 | 5.823909 | CNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.437303 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.94 | 6.026872 | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.307188 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.126 | 6.89963 | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.252318 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.518 | 6.28567 | CCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.141278 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.33 | 6.481486 | CCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.015744 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)C | 0.26 | 6.585027 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)C | 0.050633 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | 0.035 | 7.455932 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | 0.608952 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | 54 | 4.267606 | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | -1.435016 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 0.006 | 8.221848 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 1.099965 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 10 | 5 | CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | 0.013 | 7.886056 | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | 0.884696 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 0.003 | 8.522879 | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)CC1CCCCC1 | 0.029 | 7.537602 | CC(C)(C)NC(=O)N(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.661309 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)CC1CCCCC1 | 0.005 | 8.30103 | CC(C)(C)NC(=O)N(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.150727 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Cc1ccccc1 | 0.019 | 7.721246 | CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccccc1 | 0.003 | 8.522879 | CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1 | 6.5 | 5.187087 | C[C@H](c1ccccc1)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | -0.845557 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H](N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C)c1ccccc1 | 5.1 | 5.29243 | C[C@@H](c1ccccc1)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | -0.778023 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Cc1ccncc1 | 0.105 | 6.978811 | CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 0.30308 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccncc1 | 0.019 | 7.721246 | CC(C)(C)NC(=O)N(Cc1ccncc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)N(C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CNC(=O)N(C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCNC(=O)N(C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CCCCNC(=O)N(C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CNC(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCNC(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | 10 | 5 | CCCCNC(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 | 0.061 | 7.21467 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 | 0.454284 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCSC1 | 0.132 | 6.879426 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCSC1 | 0.239367 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCSC1 | 0.22 | 6.657578 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCSC1 | 0.097144 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 0.0113 | 7.946921 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | 0.923715 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCS(=O)(=O)C1 | 1.745 | 5.758204 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCCS(=O)(=O)C1 | -0.479425 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1 | 2.068 | 5.68445 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCCS(=O)(=O)C1 | -0.526708 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CS(=O)(=O)C1 | 0.104 | 6.982966 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CS(=O)(=O)C1 | 0.305744 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=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]2C[C@H]1C(=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]2C[C@H]1C(=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]2C[C@H]1C(=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]2C[C@H]1C(=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]3C[C@H]2C(=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]2CCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0126 | 7.89963 | C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.893397 |
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]2C[C@H]1C(=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]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.734452 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.07 | 7.154902 | C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.415968 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.216 | 6.665546 | C[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.102253 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1C[C@@H](CS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.082 | 7.086186 | C[C@@H]1C[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O | 0.371916 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1C[C@H](CS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 1.6 | 5.79588 | C[C@H]1C[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CS1(=O)=O | -0.455272 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0062 | 8.207608 | CCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.090836 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0201 | 7.696804 | CCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.76337 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCC[C@H]2C[C@H]1C(=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]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1 | 0.0062 | 8.207608 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1 | 1.090836 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C1CCCC1 | 0.0226 | 7.645892 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C1CCCC1 | 0.730731 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0149 | 7.826814 | CCCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.846717 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0458 | 7.339135 | CCCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.534076 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1 | 0.017 | 7.769551 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)C(=O)O1 | 0.810007 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(=O)O1 | 0.008 | 8.09691 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1 | 1.01987 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 | 0.006 | 8.221848 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C(=O)O1 | 1.099965 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1 | 0.003 | 8.522879 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1 | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 0.001 | 9 | CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 1.598822 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 0.00012 | 9.920818 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 2.189139 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 0.00006 | 10.221848 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 2.382123 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 0.001 | 9 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 1.598822 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 0.0003 | 9.522879 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1 | 1.934028 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 | 0.00004 | 10.39794 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 | 2.495012 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 | 0.000007 | 11.154902 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 | 2.980284 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 | 0.00012 | 9.920818 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 | 2.189139 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1 | 0.0001 | 10 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1 | 2.239901 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 | 0.000018 | 10.744727 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.71733 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 | 0.000008 | 11.09691 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.943106 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 | 0.00022 | 9.657578 | CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.02038 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1 | 0.000032 | 10.49485 | CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 2.557138 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0197 | 7.705534 | COC[C@@H]1SCC[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.768967 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0238 | 7.623423 | COC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | 0.716327 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 | 0.0018 | 8.744727 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 | 1.435172 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12 | 0.0064 | 8.19382 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12 | 1.081997 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCCC[C@@H]12 | 0.0042 | 8.376751 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCCC[C@@H]12 | 1.19927 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCCC[C@H]12 | 0.0012 | 8.920818 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCCC[C@H]12 | 1.54806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2CCC[C@@H]12 | 0.19 | 6.721246 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2CCC[C@H]21 | 0.137961 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12 | 0.017 | 7.769551 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12 | 0.810007 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]12CCO[C@H]1OCC2 | 0.41 | 6.387216 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]12CCO[C@H]1OCC2 | -0.076179 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2COC[C@@H]12 | 1.7 | 5.769551 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2COC[C@H]21 | -0.472151 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2CCO[C@H]12 | 3 | 5.522879 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2CCO[C@@H]21 | -0.630287 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@]2(C)OCC[C@@H]12 | 0.0181 | 7.742321 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@]2(C)OCC[C@@H]12 | 0.792551 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H]1C[C@H]2[C@H](CO[C@H]2O1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0041 | 8.387217 | C[C@@H]1C[C@@H]2[C@@H](OC[C@@H]2OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O1 | 1.205979 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H]1C[C@H]2[C@H](CO[C@H]2O1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C | 0.0271 | 7.567031 | C[C@H]1C[C@@H]2[C@@H](OC[C@@H]2OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O1 | 0.680175 |
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 | 0.0006 | 9.221848 | 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 | 1.741044 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.028 | 7.552842 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](CCc1ccccc1)[C@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.671079 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0011 | 8.958608 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.572286 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.112 | 6.950782 | CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 0.285111 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.0004 | 9.39794 | CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.853933 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)OC)C(C)(C)S1 | 0.06 | 7.221849 | COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)OC)SC2(C)C)C(C)(C)S1 | 0.458886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(N)=O)[C@H](NC(=O)Cc1ccccc1)C(N)=O | 0.003 | 8.522879 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.0048 | 8.318759 | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 1.162092 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.0009 | 9.045757 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | 1.628156 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1ccccc1 | 0.075 | 7.124939 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCc2ccccc2)SC1(C)C | 0.396759 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N(C)C)C(C)(C)S1 | 0.0052 | 8.283997 | CN(C)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)C)SC2(C)C)C(C)(C)S1 | 1.139807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(F)(F)F | 0.0044 | 8.356547 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)SC1(C)C | 1.186318 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1 | 0.0069 | 8.161151 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N2CCCCC2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N2CCCCC2)SC1(C)C | 1.061053 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC1CCCCC1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC1CCCCC1 | 0.04 | 7.39794 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)N(C)Cc2ccccc2)C(C)(C)S1 | 0.82 | 6.086186 | CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)Cc3ccccc3)SC2(C)C)C(C)(C)S1 | -0.269163 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@H](SC3(C)C)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccc(cc3)N(C)C)C(C)(C)S2)cc1 | 0.047 | 7.327902 | CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@@H]([C@H](NC(=O)Cc4ccccc4)C(=O)NCc4ccc(N(C)C)cc4)SC3(C)C)C(C)(C)S2)cc1 | 0.526875 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)OC(C)(C)C)C(C)(C)S1 | 0.021 | 7.677781 | CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC(=O)OC(C)(C)C)SC2(C)C)C(C)(C)S1 | 0.751175 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(O)=O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC(O)=O | 0.039 | 7.408936 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)O)SC1(C)C | 0.578824 |
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.