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)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00017 | 9.769551 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.092165 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00016 | 9.79588 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.109044 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCOCOCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 | 0.00013 | 9.886057 | COCCOCOCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 | 2.166854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0001 | 10 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.239901 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCOCOCCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 | 0.00007 | 10.154902 | COCCOCOCCCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 | 2.339205 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.00043 | 9.366531 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.833797 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(CCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1)OC | 0.00008 | 10.09691 | COC(CCc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1)OC | 2.302027 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 | 0.011 | 7.958607 | N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 0.931207 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 | 0.55 | 6.259637 | O=C1N(Cc2cccc(CO)c2)[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N1Cc1cccc(CO)c1 | -0.157967 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)OC)C2=O)c1 | 0.0015 | 8.823909 | COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 1.485933 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 | 0.00049 | 9.309804 | O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 | 1.79743 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 | 0.000088 | 10.055517 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.275491 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 | 0.000018 | 10.744727 | N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=N)NO)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.71733 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@H](CCc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@H]1Cc1ccccc1 | 8 | 5.09691 | N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1 | -0.903367 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)OC)C2=O)c1 | 3.3 | 5.481486 | COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1 | -0.656823 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 | 4.8 | 5.318759 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1 | -0.761144 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@@H](CCc3ccccc3)[C@H](O)[C@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 | 0.78 | 6.107905 | N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=N)NO)c3)[C@@H](Cc3ccccc3)[C@@H](O)[C@@H]2CCc2ccccc2)c1 | -0.255239 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1 | 0.97 | 6.013228 | O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1 | -0.315935 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 | 0.0038 | 8.420217 | O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 | 1.227135 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 0.015 | 7.823909 | O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 0.844854 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(O)c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 | 0.0003 | 9.522879 | O=C1N(Cc2cccc(O)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1 | 1.934028 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(F)c(N)c3)C2=O)ccc1F | 0.00025 | 9.60206 | Nc1cc(CN2C(=O)N(Cc3ccc(F)c(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F | 1.98479 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 | 0.0017 | 8.769551 | Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 1.451086 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(NC)c3)C2=O)c1 | 0.0049 | 8.309804 | CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 1.156352 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(F)c(c3)C(N)=O)C2=O)ccc1F | 0.0014 | 8.853872 | NC(=O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F | 1.505142 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1ccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(N)c(F)c3)C2=O)cc1F | 0.008 | 8.09691 | Nc1ccc(CN2C(=O)N(Cc3ccc(N)c(F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1F | 1.01987 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 | 0.0025 | 8.60206 | O=C1N(Cc2ccc(CO)cc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 1.343711 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1ccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)C2=O)cc1 | 1.97 | 5.705534 | COC(=O)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)OC)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1 | -0.513191 |
PQITLWKRPLVTVKIGGQLREALLDTGADDTVLEDINLPGKWKPKMIGGVGGFIKVKQYEQVLIEICGKKVIGTVLVGPTPVNIIGRNMLTQIGCTLNF | CCC(CC)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 | 0.000062 | 10.207608 | CCC(CC)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 | 2.372994 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccc(F)cc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccc(F)cc1 | 0.014 | 7.853872 | N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1 | 0.864063 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc(F)c(c2)C#N)C(=O)N(Cc2ccc(F)c(c2)C#N)[C@@H]1Cc1ccccc1 | 0.23 | 6.638272 | N#Cc1cc(CN2C(=O)N(Cc3ccc(F)c(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F | 0.084768 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C(O)=O)C(=O)N(Cc2cccc(c2)C(O)=O)[C@@H]1Cc1ccccc1 | 0.00087 | 9.060481 | O=C(O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 1.637595 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 | 0.00031 | 9.508638 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1 | 1.924899 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 | 0.00015 | 9.823909 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@H]2CCc2ccc(F)c(F)c2)c1 | 2.127012 |
PQITLWKRPLVTVKIGGQLREALLDTGADDTVLEDINLPGKWKPKMIGGVGGFIKVKQYEQVLIEICGKKVIGTVLVGPTPVNIIGRNMLTQIGCTLNF | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 | 0.00001 | 11 | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 | 2.88098 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)cc3)[C@@H](O)[C@@H](Cc3ccc(F)cc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 | 0.00002 | 10.69897 | N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=N)NO)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1 | 2.687995 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 | 0.00001 | 11 | N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(C(=N)NO)c3)[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@H]2CCc2ccc(F)c(F)c2)c1 | 2.88098 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(F)c(c3)C(=N)NO)C2=O)ccc1F | 0.00006 | 10.221848 | N=C(NO)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(=N)NO)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F | 2.382123 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1 | 0.0001 | 10 | O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1 | 2.239901 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3cn[nH]c3c2)C(=O)N(Cc2ccc3cn[nH]c3c2)[C@@H]1Cc1ccccc1 | 0.00006 | 10.221848 | O=C1N(Cc2ccc3cn[nH]c3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2cn[nH]c2c1 | 2.382123 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(C)c5c4)C3=O)cc12 | 0.0001 | 10 | Cc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc5[nH]nc(C)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | 2.239901 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12 | 0.00003 | 10.522879 | Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc5[nH]nc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | 2.575107 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1noc2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5onc(N)c5c4)C3=O)cc12 | 0.00041 | 9.387217 | Nc1noc2ccc(CN3C(=O)N(Cc4ccc5onc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | 1.847058 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(NC(=O)c2cccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1 | 0.00008 | 10.09691 | Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1 | 2.302027 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 | 0.00003 | 10.522879 | O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.575107 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2cccc(O)c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1[C@@H](F)Cc1ccccc1 | 0.012 | 7.920819 | O=C1N(Cc2cccc(O)c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1 | 0.906981 |
PQITLWKRPLVTVKIGGQLREALLDTGADDTVLEDINLPGKWKPKMIGGVGGFIKVKQYEQVLIEICGKKVIGTVLVGPTPVNIIGRNMLTQIGCTLNF | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 | 0.000026 | 10.585027 | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 | 2.614949 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1[C@@H](F)Cc1ccccc1 | 0.201 | 6.696804 | O=C1N(CC2CC2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 | 0.122291 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](Cc1ccccc1)[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N1CC1CC1 | 0.41 | 6.387216 | O=C1N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H]([C@@H](O)Cc2ccccc2)N1CC1CC1 | -0.076179 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 0.066 | 7.180456 | O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 0.43235 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](Cc1ccccc1)[C@H]1NC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H]1O | 0.32 | 6.49485 | O=C1N[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | -0.007177 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1[C@@H](Br)Cc1ccccc1 | 0.185 | 6.732828 | O=C1N(Cc2ccccc2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | 0.145386 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1\C=C\c1ccccc1 | 0.46 | 6.337242 | O=C1N(Cc2ccccc2)[C@H](/C=C/c2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 | -0.108216 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1 | 0.023 | 7.638272 | O=C1N(Cc2ccc3ccccc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | 0.725847 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1[C@H](Cc1ccccc1)N=[N+]=[N-] | 0.33 | 6.481486 | [N-]=[N+]=N[C@@H](Cc1ccccc1)[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N1Cc1ccc2ccccc2c1 | -0.015744 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1[C@@H](F)Cc1ccccc1 | 0.541 | 6.266803 | O=C1N(Cc2ccc3ccccc3c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | -0.153373 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1[C@@H](Br)Cc1ccccc1 | 0.1 | 7 | O=C1N(Cc2ccc3ccccc3c2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | 0.316664 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H]([C@@H](Br)Cc3ccccc3)N(Cc3cccc(NC)c3)C2=O)c1 | 0.023 | 7.638272 | CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2[C@@H](Br)Cc2ccccc2)c1 | 0.725847 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H]([C@@H](Br)Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 | 0.011 | 7.958607 | O=C1N(Cc2cccc(CO)c2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1 | 0.931207 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 | 0.015 | 7.823909 | N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 0.844854 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccc(F)c(c2)C#N)[C@@H]1Cc1ccccc1 | 0.11 | 6.958607 | N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F | 0.290128 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 | 0.0026 | 8.585027 | O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1 | 1.332791 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)c1 | 0.0062 | 8.207608 | Nc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.090836 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)c1 | 0.0056 | 8.251812 | NC(=O)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.119174 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)ccc1F | 0.014 | 7.853872 | NC(=O)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F | 0.864063 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)c1 | 0.00024 | 9.619789 | N=C(NO)c1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.996155 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)NC2=O)ccc1F | 0.0014 | 8.853872 | N=C(NO)c1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F | 1.505142 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](CCc4ccccc4)NC3=O)cc12 | 0.00038 | 9.420217 | Nc1n[nH]c2ccc(CN3C(=O)N[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12 | 1.868214 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)NC(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 | 0.0012 | 8.920818 | O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1 | 1.54806 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]1[C@@H](Cc2ccccc2)NC(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1CCc1ccccc1 | 0.044 | 7.356547 | O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2[nH]ncc2c1 | 0.545239 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)NC2=O)c1 | 0.157 | 6.804101 | Nc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 0.191077 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc(F)c(c2)C#N)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 0.033 | 7.481486 | N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F | 0.625334 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccc(F)c(c2)C#N)[C@@H]1Cc1ccccc1 | 0.04 | 7.39794 | N#Cc1cc(CN2C(=O)N(Cc3ccccc3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F | 0.571775 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(CC3CC3)C2=O)c1 | 0.00048 | 9.318759 | N=C(NO)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.803171 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)C3=O)cc12 | 0.00065 | 9.187087 | Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | 1.718759 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](CCc4ccccc4)N(Cc4ccccc4)C3=O)cc12 | 0.00028 | 9.552842 | Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](CCc4ccccc4)[C@@H](O)[C@H]3Cc3ccccc3)cc12 | 1.953237 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1 | 0.00008 | 10.09691 | Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.302027 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1 | 0.0001 | 10 | Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.239901 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 | 0.00013 | 9.886057 | Cc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(N)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12 | 2.166854 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3cccc(c3)C#N)C2=O)c1 | 0.0016 | 8.79588 | N#Cc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 1.467965 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1n[nH]c2ccc(CN3[C@H](CCc4ccccc4)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 | 0.0001 | 10 | Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.239901 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 | 0.00006 | 10.221848 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.382123 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](CCc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 | 0.00002 | 10.69897 | N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 | 2.687995 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@H]2C(Cc3ccccc3)N2C(=O)N[C@@H]1Cc1ccccc1 | 3 | 5.522879 | O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@H]2C(Cc3ccccc3)N12 | -0.630287 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@H]2C(Cc3ccccc3)N2C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 | 3.8 | 5.420217 | O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H]2C(Cc3ccccc3)N12 | -0.696102 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@H]2C(Cc3ccccc3)N2C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 | 2.4 | 5.619789 | N#Cc1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 | -0.56816 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@H]3C(Cc4ccccc4)N3C2=O)c1 | 0.32 | 6.49485 | NC(=O)c1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 | -0.007177 |
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@H]3C(Cc4ccccc4)N3C2=O)c1 | 0.012 | 7.920819 | N=C(NO)c1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 | 0.008 | 8.09691 | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 1.01987 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 | 0.0461 | 7.336299 | O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 0.532258 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1 | 2.107 | 5.676335 | O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1 | -0.531909 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](CCCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCCc1ccccc1 | 5.285 | 5.276955 | O=C1N(Cc2ccccc2)[C@H](CCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCCc2ccccc2)N1Cc1ccccc1 | -0.787944 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 | 0.10955 | 6.960388 | O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 | 0.291269 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](CCc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1 | 0.10735 | 6.969198 | O=S1(=O)N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1 | 0.296917 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(cc3)C(=O)OC)C2=O)cc1 | 8 | 5.09691 | COC(=O)c1ccc(CN2C(=O)N(Cc3ccc(C(=O)OC)cc3)[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)cc1 | -0.903367 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 | 0.0055 | 8.259637 | O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1 | 1.124191 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)c(=O)oc2c1 | 0.0077 | 8.113509 | COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)C3CC3)c(=O)oc2c1 | 1.030511 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4ccc(cc4)C#N)c3)c(=O)oc2c1 | 0.0058 | 8.236572 | COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)C3CC3)c(=O)oc2c1 | 1.109404 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)c(=O)oc2c1 | 0.0049 | 8.309804 | COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)C3CC3)c(=O)oc2c1 | 1.156352 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)c(=O)oc2c1 | 0.0007 | 9.154902 | COc1ccc2c(O)c(C(c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)C3CC3)c(=O)oc2c1 | 1.698126 |
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