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 | 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)NCc1ccccn1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1 | 0.011 | 7.958607 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)SC1(C)C | 0.931207 |
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)NCCO)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCO | 0.04 | 7.39794 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)SC1(C)C | 0.571775 |
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)N(CCO)CCO)[C@H](NC(=O)Cc1ccccc1)C(=O)N(CCO)CCO | 0.84 | 6.075721 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N(CCO)CCO)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N(CCO)CCO)SC1(C)C | -0.275872 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](CO)NC(=O)Cc1ccccc1)[C@@H](CO)NC(=O)Cc1ccccc1 | 0.14 | 6.853872 | CC1(C)S[C@H]([C@@H](CO)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](CO)NC(=O)Cc2ccccc2)SC1(C)C | 0.222984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](COC(=O)c1ccccc1)NC(=O)Cc1ccccc1)[C@@H](COC(=O)c1ccccc1)NC(=O)Cc1ccccc1 | 0.07 | 7.154902 | CC1(C)S[C@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)SC1(C)C | 0.415968 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C | 7.8 | 5.107905 | CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C | -0.896318 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1 | 0.035 | 7.455932 | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1 | 0.608952 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1 | 8.8 | 5.055517 | CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1 | -0.929903 |
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 | 1.3 | 5.886056 | 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 | -0.397462 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](N)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](N)C(=O)NCC)C(C)(C)S1 | 120 | 3.920819 | CCNC(=O)[C@@H](N)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](N)C(=O)NCC)SC2(C)C)C(C)(C)S1 | -1.657334 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.39 | 6.408936 | CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | -0.062255 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)CCc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)CCc2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.0024 | 8.619789 | CCNC(=O)[C@@H](NC(=O)CCc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CCc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 1.355076 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccc3ccccc3c2)C(=O)NCC)C(C)(C)S1 | 0.82 | 6.086186 | CCNC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccc4ccccc4c3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | -0.269163 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccccn1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccn2)C(=O)NCC)C(C)(C)S1 | 0.019 | 7.721246 | CCNC(=O)[C@@H](NC(=O)Cc1ccccn1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccn3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2cccs2)C(=O)NCC)C(C)(C)S1 | 0.015 | 7.823909 | CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3cccs3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.844854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.058 | 7.236572 | CCNC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NS(=O)(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.468325 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccc(O)cc2)C(=O)NCC)C(C)(C)S1 | 12 | 4.920819 | CCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccc(O)cc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | -1.016255 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)CC(C)C)C(=O)NCC)C(C)(C)S1 | 0.0087 | 8.060481 | CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CC(C)C)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.996516 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1c(C)onc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.0054 | 8.267606 | CCNC(=O)[C@@H](NC(=O)c1c(-c2ccccc2)noc1C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3c(-c4ccccc4)noc3C)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 1.1293 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.0099 | 8.004365 | CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.960541 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1ccccc1Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Cc2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.072 | 7.142667 | CCNC(=O)[C@@H](NC(=O)c1ccccc1Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.408125 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1ccccc1Oc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.16 | 6.79588 | CCNC(=O)[C@@H](NC(=O)c1ccccc1Oc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 0.185807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2Nc2ccccc2)C(=O)NCC)C(C)(C)S1 | 4.8 | 5.318759 | CCNC(=O)[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Nc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | -0.761144 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCNC(=O)[C@@H](NC(=O)\C=C/c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)\C=C/c2ccccc2)C(=O)NCC)C(C)(C)S1 | 0.0029 | 8.537602 | CCNC(=O)[C@@H](NC(=O)/C=C\c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)/C=C\c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | 1.302388 |
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)Cc1ccccn1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccccc1 | 0.00055 | 9.259637 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)SC1(C)C | 1.76527 |
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)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1 | 0.0075 | 8.124939 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)SC1(C)C | 1.037838 |
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)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1Cl)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1Cl | 0.014 | 7.853872 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2Cl)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2Cl)SC1(C)C | 0.864063 |
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)c1ccccc1-c1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccccc1 | 0.0075 | 8.124939 | CC1(C)S[C@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | 1.037838 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@H](SC3(C)C)[C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCc3ccc(cc3)N(C)C)C(C)(C)S2)cc1 | 0.00023 | 9.638272 | CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@@H]([C@H](NC(=O)c4ccccc4-c4ccccc4)C(=O)NCc4ccc(N(C)C)cc4)SC3(C)C)C(C)(C)S2)cc1 | 2.008004 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)OC(C)(C)C)C(C)(C)S1 | 0.0041 | 8.387217 | CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC(=O)OC(C)(C)C)SC2(C)C)C(C)(C)S1 | 1.205979 |
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)c1ccccc1-c1ccccc1)C(=O)NCC(O)=O)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCC(O)=O | 0.039 | 7.408936 | CC1(C)S[C@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)O)SC1(C)C | 0.578824 |
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(OC)cc1 | 0.000103 | 9.987163 | 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(OC)cc1 | 2.231671 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCCNC(=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 | 0.54 | 6.267606 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -0.152858 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCC(O)CNC(=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 | 0.005 | 8.30103 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCC(O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | 1.150727 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(N)=O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 230 | 3.638272 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(N)=O | -1.838469 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)NCCO)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 180 | 3.744728 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCO | -1.770223 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](CO)Cc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 170 | 3.769551 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 | -1.754309 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.15 | 6.823909 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 | 0.203776 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](CO)CCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 26 | 4.585027 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](CO)CCc1ccccc1 | -1.231524 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)CCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 25 | 4.60206 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@@H](CO)CCc1ccccc1 | -1.220605 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C[C@H](CO)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 4.6 | 5.337242 | CC(C)C[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -0.749295 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@H](CO)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 4.7 | 5.327902 | CC(C)[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -0.755283 |
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(CO)cc1 | 0.000013 | 10.886057 | 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(CO)cc1 | 2.807933 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC(CO)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.25 | 6.60206 | CCCCC(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | 0.061553 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)C(CO)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.54 | 6.267606 | CCC(C)C(CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -0.152858 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H](CO)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 20 | 4.69897 | C[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -1.158478 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 180 | 3.744728 | C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -1.770223 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[C@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 180 | 3.744728 | C[C@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -1.770223 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(N)=O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 1.9 | 5.721246 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(N)=O | -0.503118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(N)=O)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.082 | 7.086186 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(N)=O | 0.371916 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 2.8 | 5.552842 | CC(C)CNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | -0.611079 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.069 | 7.161151 | CC(C)CNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C | 0.419974 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 2.9 | 5.537602 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)NCc1ccccc1 | -0.620849 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.0046 | 8.337242 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1ccccc1 | 1.173942 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)Nc1nc2ccccc2[nH]1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 3.8 | 5.420217 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(=O)Nc1nc2ccccc2[nH]1 | -0.696102 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)Nc1nc2ccccc2[nH]1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.0038 | 8.420217 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)Nc1nc2ccccc2[nH]1 | 1.227135 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)c1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.19 | 6.721246 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)c1ccccc1 | 0.137961 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)c1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.17 | 6.769551 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)c1ccccc1 | 0.168928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)Cc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.17 | 6.769551 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)Cc1ccccc1 | 0.168928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)Cc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.22 | 6.657578 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@H](CO)Cc1ccccc1 | 0.097144 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCc1ncc[nH]1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 | 0.3 | 6.522879 | CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCCc1ncc[nH]1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 0.125 | 6.90309 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 0.254537 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C | 0.4 | 6.39794 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C | -0.069304 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc2ncccc2c1)NC(=O)OC(C)(C)C | 0.13 | 6.886056 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc2ncccc2c1)NC(=O)OC(C)(C)C | 0.243617 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | 0.1 | 7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C | 0.316664 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C | 0.2 | 6.69897 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(O)c1)NC(=O)OC(C)(C)C | 0.12368 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C | 0.3 | 6.522879 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCn2ccnc2)cc1)NC(=O)OC(C)(C)C | 0.09 | 7.045757 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCn2ccnc2)cc1)NC(=O)OC(C)(C)C | 0.345998 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCc2ccccn2)cc1)NC(=O)OC(C)(C)C | 0.05 | 7.30103 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCc2ccccn2)cc1)NC(=O)OC(C)(C)C | 0.509648 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCOc2cccnc2)cc1)NC(=O)OC(C)(C)C | 0.06 | 7.221849 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCOc2cccnc2)cc1)NC(=O)OC(C)(C)C | 0.458886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2cccnc2)cc1)NC(=O)OC(C)(C)C | 0.11 | 6.958607 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2cccnc2)cc1)NC(=O)OC(C)(C)C | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C | 0.064 | 7.19382 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C | 0.440918 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.072 | 7.142667 | COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.408125 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.049 | 7.309804 | CC(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.515273 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(C)(C)O)cc1)NC(=O)OC(C)(C)C | 0.12 | 6.920819 | CC(C)(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.265902 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCC(O)=O)cc1)NC(=O)OC(C)(C)C | 0.15 | 6.823909 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCC(=O)O)cc1)NC(=O)OC(C)(C)C | 0.203776 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)C(=O)OCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.04 | 7.39794 | CN(C)C(=O)OCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOC2=O)cc1)NC(=O)OC(C)(C)C | 0.04 | 7.39794 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOC2=O)cc1)NC(=O)OC(C)(C)C | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O | 0.06 | 7.221849 | CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O | 0.458886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.1 | 7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.316664 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(CCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.085 | 7.070581 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(CCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.361912 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.1 | 7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.316664 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCCCC2)cc1)NC(=O)OC(C)(C)C | 0.09 | 7.045757 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCCCC2)cc1)NC(=O)OC(C)(C)C | 0.345998 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(COC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.03 | 7.522879 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(COC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.65187 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C | 0.3 | 6.522879 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C | 0.14 | 6.853872 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1cccc(OCc2ccccc2)c1)NC(=O)OC(C)(C)C | 0.222984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C | 0.28 | 6.552842 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C | 0.03 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C | 0.32 | 6.49485 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C | -0.007177 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.05 | 7.30103 | COCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | 0.509648 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.086 | 7.065502 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C | 0.358656 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C | 0.08 | 7.09691 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C | 0.378791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](Sc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0018 | 8.744727 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Sc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.435172 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](SCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](SCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0028 | 8.552842 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](SCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](SCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.312158 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](Sc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0023 | 8.638272 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Sc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.366926 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](SCc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](SCc1ccccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0043 | 8.366531 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](SCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](SCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.192718 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](Sc1ccccn1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](Sc1ccccn1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.285 | 6.545155 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Sc1ccccn1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccn1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.025072 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](SCC=C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](SCC=C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.016 | 7.79588 | C=CCS[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](SCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 0.826886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@H]([C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](Sc1cccs1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 | 0.0005 | 9.30103 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Sc1cccs1)[C@H](O)[C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.791806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.0018 | 8.744727 | CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.435172 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C | 0.00057 | 9.244125 | CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C | 1.755325 |
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.