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 |
|---|---|---|---|---|---|
MGAGSSSYRPKAIYLDIDGRIQKVVFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAVKQVSEREELVQGVLAQVAEQFSRAFKINELKAEVANHLAMLEKRVELEGLKVVEIEKCKSDIKKMREELAARNNRTNCPCKYSFLDNKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPITLRRWLLCVHDNYRSNPFHNFRHCFCVTQMMYSMVWLCGLQEKFSQMDILVLMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAIAFQILARPECNIFASVPPEGFRQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHLTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPIVEETMLRPLWESREHYEELKQLDDAMKELQKKTENLTSGATENAPEKTRDAKDNEDRSPPN | CSc1nn(-c2cccc(C)c2)c2cc(ccc12)C1=CCNCC1 | 0.03 | 7.522879 | CSc1nn(-c2cccc(C)c2)c2cc(C3=CCNCC3)ccc12 | 0.65187 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)N(CCc1ccccc1)Cc1ccccc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)O)cc1 | 0.010792 |
MGAGSSSYRPKAIYLDIDGRIQKVVFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAVKQVSEREELVQGVLAQVAEQFSRAFKINELKAEVANHLAMLEKRVELEGLKVVEIEKCKSDIKKMREELAARNNRTNCPCKYSFLDNKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPITLRRWLLCVHDNYRSNPFHNFRHCFCVTQMMYSMVWLCGLQEKFSQMDILVLMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAIAFQILARPECNIFASVPPEGFRQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHLTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPIVEETMLRPLWESREHYEELKQLDDAMKELQKKTENLTSGATENAPEKTRDAKDNEDRSPPN | CSc1nn(-c2ccccc2)c2cc(ccc12)C(=O)N1ONc2ccccc12 | 10 | 5 | CSc1nn(-c2ccccc2)c2cc(C(=O)N3ONc4ccccc43)ccc12 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)N(Cc1ccccc1)C(C)C)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.019 | 7.721246 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.0037 | 8.431798 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1 | 1.23456 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 | 0.015 | 7.823909 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 | 0.844854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.012 | 7.920819 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1 | 0.034 | 7.468521 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1 | 0.617023 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)S(=O)(=O)c1ccc(N)cc1 | 0.09 | 7.045757 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)S(=O)(=O)c1ccc(N)cc1 | 0.345998 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1cccs1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.011 | 7.958607 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1 | 0.931207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2OCOc12)S(=O)(=O)c1ccc(N)cc1 | 0.0054 | 8.267606 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2c1OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.1293 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1F)S(=O)(=O)c1ccc(N)cc1 | 0.012 | 7.920819 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1F)S(=O)(=O)c1ccc(N)cc1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1 | 0.0033 | 8.481486 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1 | 1.266413 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0026 | 8.585027 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.332791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1cccs1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.002 | 8.69897 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1 | 1.405838 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccsc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0063 | 8.20066 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccsc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.086381 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)N(=O)=O)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.002 | 8.69897 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.405838 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.002 | 8.69897 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.405838 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)C(F)(F)F)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0025 | 8.60206 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.343711 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 0.0022 | 8.657578 | COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 1.379302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0017 | 8.769551 | CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.451086 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0058 | 8.236572 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.109404 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2OCOc12)S(=O)(=O)c1ccc(N)cc1 | 0.004 | 8.39794 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2c1OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.212854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0041 | 8.387217 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.205979 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1cccs1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0014 | 8.853872 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1 | 1.505142 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)N(=O)=O)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0022 | 8.657578 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.379302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0049 | 8.309804 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.156352 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)C(F)(F)F)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.003 | 8.522879 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1 | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 0.0029 | 8.537602 | COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 1.302388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1cccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 | 0.0022 | 8.657578 | COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 | 1.379302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1cccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 | 0.0026 | 8.585027 | COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 | 1.332791 |
MGAGSSSYRPKAIYLDIDGRIQKVVFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAVKQVSEREELVQGVLAQVAEQFSRAFKINELKAEVANHLAMLEKRVELEGLKVVEIEKCKSDIKKMREELAARNNRTNCPCKYSFLDNKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPITLRRWLLCVHDNYRSNPFHNFRHCFCVTQMMYSMVWLCGLQEKFSQMDILVLMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAIAFQILARPECNIFASVPPEGFRQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHLTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPIVEETMLRPLWESREHYEELKQLDDAMKELQKKTENLTSGATENAPEKTRDAKDNEDRSPPN | CSc1nn(-c2cccc(F)c2)c2cc(ccc12)C1=CCNCC1 | 0.04 | 7.39794 | CSc1nn(-c2cccc(F)c2)c2cc(C3=CCNCC3)ccc12 | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 0.0036 | 8.443698 | COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 | 1.242188 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC | 0.003 | 8.522879 | COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC | 0.0029 | 8.537602 | COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC | 1.302388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0054 | 8.267606 | CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1 | 1.1293 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN([C@H](CO)CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc2OCCOc2c1)S(=O)(=O)c1ccc(N)cc1 | 0.0099 | 8.004365 | CC(C)CCN([C@H](CO)CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1 | 0.960541 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O | 100 | 4 | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O | -1.606573 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(O)=O | 100 | 4 | Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1 | -1.606573 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 28 | 4.552842 | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | -1.252157 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc12 | 21.5 | 4.667562 | O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 | -1.178613 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 17.4 | 4.759451 | Cc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | -1.119705 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 14.2 | 4.847712 | Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | -1.063123 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 26.200001 | 4.581699 | Cc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | -1.233658 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc12 | 10.5 | 4.978811 | O=C(N[C@@H](CCCCNS(=O)(=O)c1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | -0.979078 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 8 | 5.09691 | Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | -0.903367 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 2 | 5.69897 | Cc1ccc(S(=O)(=O)N(CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC(C)C)cc1 | -0.517399 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.005 | 8.30103 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 1.150727 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.33 | 6.481486 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | -0.015744 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 0.0196 | 7.707744 | Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.770384 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.0152 | 7.818156 | CCC(CC)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1 | 0.841167 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.0135 | 7.869666 | CCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C)cc1 | 0.874189 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)N(CC1CC1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 0.0039 | 8.408936 | Cc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 1.219903 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)N(CC1CCCC1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O | 0.0052 | 8.283997 | Cc1ccc(S(=O)(=O)N(CC2CCCC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 1.139807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccccc1 | 0.0187 | 7.728158 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccccc1 | 0.783471 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)C(=O)c1ccccc1 | 0.3 | 6.522879 | CC(C)CN(C(=O)c1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(cc1)C(C)(C)C | 0.257 | 6.590067 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 0.053864 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1cccc2ccccc12 | 0.0549 | 7.260427 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccc2ccccc12 | 0.483619 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(F)cc1 | 0.0174 | 7.759451 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(F)cc1 | 0.803532 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1cccs1 | 0.042 | 7.376751 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccs1 | 0.558191 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(cc1)N(=O)=O | 0.0072 | 8.142668 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 1.049204 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(N)cc1 | 0.0021 | 8.677781 | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1 | 1.392254 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.18 | 6.744728 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.153014 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.25 | 6.60206 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.061553 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.25 | 6.60206 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.061553 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.25 | 6.60206 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.061553 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)CC1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.0897 | 7.047207 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.346928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)C1c2ccccc2-c2ccccc12)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.105 | 6.978811 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 0.30308 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OC(C)(C)C)C(O)=O)S(=O)(=O)c1ccc(C)cc1 | 0.25 | 6.60206 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1 | 0.061553 |
MGAGSSSYRPKAIYLDIDGRIQKVVFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAVKQVSEREELVQGVLAQVAEQFSRAFKINELKAEVANHLAMLEKRVELEGLKVVEIEKCKSDIKKMREELAARNNRTNCPCKYSFLDNKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPITLRRWLLCVHDNYRSNPFHNFRHCFCVTQMMYSMVWLCGLQEKFSQMDILVLMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAIAFQILARPECNIFASVPPEGFRQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHLTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPIVEETMLRPLWESREHYEELKQLDDAMKELQKKTENLTSGATENAPEKTRDAKDNEDRSPPN | CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 | 0.04 | 7.39794 | CSc1nn(-c2ccc(C)cc2)c2cc(C3=CCNCC3)ccc12 | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)N(CC(C)C)S(=O)(=O)c1ccc(C)cc1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C=O)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](C=O)CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CO)CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)S(=O)(=O)c1ccc(C)cc1 | 0.105 | 6.978811 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | 0.30308 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O)S(=O)(=O)c1ccc(C)cc1 | 0.107 | 6.970616 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=O)cc1 | 0.297827 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=S)S(=O)(=O)c1ccc(C)cc1 | 0.127 | 6.896196 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(N)=S)cc1 | 0.250118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=N)S(=O)(=O)c1ccc(C)cc1 | 0.28 | 6.552842 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=N)N)cc1 | 0.03 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)NO)S(=O)(=O)c1ccc(C)cc1 | 0.245 | 6.610834 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NO)cc1 | 0.067178 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)NN)S(=O)(=O)c1ccc(C)cc1 | 0.254 | 6.595166 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NN)cc1 | 0.057134 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)c1nnn[nH]1)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)c2nnn[nH]2)cc1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN([C@H](CN)CCCCNC(=O)OCC1c2ccccc2-c2ccccc12)S(=O)(=O)c1ccc(C)cc1 | 0.3 | 6.522879 | Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CN)CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | 0.010792 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc2c(c1)oc(c(-c1ccccc1)c2=O)-n1ccnc1 | 0.725 | 6.139662 | COc1ccc2c(=O)c(-c3ccccc3)c(-n3ccnc3)oc2c1 | -0.234881 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc(cc1)-c1c(oc2cc(OC)ccc2c1=O)-n1ccnc1 | 1.91 | 5.718966 | COc1ccc(-c2c(-n3ccnc3)oc3cc(OC)ccc3c2=O)cc1 | -0.50458 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(oc2cc(OCc3ccccc3)ccc12)-n1ccnc1 | 0.385 | 6.414539 | O=c1c(-c2ccccc2)c(-n2ccnc2)oc2cc(OCc3ccccc3)ccc12 | -0.058663 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc(cc1)-c1c(oc2cc(OCc3ccccc3)ccc2c1=O)-n1ccnc1 | 4.55 | 5.341989 | COc1ccc(-c2c(-n3ccnc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1 | -0.746252 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc2c(c1)oc(c(-c1ccccc1)c2=O)-n1cncn1 | 18 | 4.744728 | COc1ccc2c(=O)c(-c3ccccc3)c(-n3cncn3)oc2c1 | -1.129144 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc2c(c1)oc(Sc1ncc[nH]1)c(-c1ccccc1)c2=O | 50 | 4.30103 | COc1ccc2c(=O)c(-c3ccccc3)c(Sc3ncc[nH]3)oc2c1 | -1.413589 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc2c(c1)oc(Sc1nccn1C)c(-c1ccccc1)c2=O | 50 | 4.30103 | COc1ccc2c(=O)c(-c3ccccc3)c(Sc3nccn3C)oc2c1 | -1.413589 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc2c(c1)oc(Sc1nnc[nH]1)c(-c1ccccc1)c2=O | 50 | 4.30103 | COc1ccc2c(=O)c(-c3ccccc3)c(Sc3nnc[nH]3)oc2c1 | -1.413589 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3N(=O)=O)ccc12 | 0.138 | 6.860121 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3[N+](=O)[O-])ccc12 | 0.22699 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc(c3)N(=O)=O)ccc12 | 0.113 | 6.946921 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12 | 0.282636 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(cc3)N(=O)=O)ccc12 | 0.132 | 6.879426 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12 | 0.239367 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc4ccccc34)ccc12 | 0.113 | 6.946921 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc4ccccc34)ccc12 | 0.282636 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc4ccccc4c3)ccc12 | 0.082 | 7.086186 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc4ccccc4c3)ccc12 | 0.371916 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCCc3ccccc3)ccc12 | 0.359 | 6.444906 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCCc3ccccc3)ccc12 | -0.039195 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccccc1COc1ccc2c(c1)oc(SCc1ccncc1)c(-c1ccccc1)c2=O | 0.243 | 6.614394 | COc1ccccc1COc1ccc2c(=O)c(-c3ccccc3)c(SCc3ccncc3)oc2c1 | 0.06946 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | COc1ccc(COc2ccc3c(c2)oc(SCc2ccncc2)c(-c2ccccc2)c3=O)cc1 | 0.161 | 6.793174 | COc1ccc(COc2ccc3c(=O)c(-c4ccccc4)c(SCc4ccncc4)oc3c2)cc1 | 0.184072 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCC3CCCCC3)ccc12 | 0.553 | 6.257275 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCC3CCCCC3)ccc12 | -0.159481 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | Fc1ccc(COc2ccc3c(c2)oc(SCc2ccncc2)c(-c2ccccc2)c3=O)cc1 | 0.337 | 6.47237 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(F)cc3)ccc12 | -0.021588 |
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH | Brc1ccc(COc2ccc3c(c2)oc(SCc2ccncc2)c(-c2ccccc2)c3=O)cc1 | 0.213 | 6.67162 | O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(Br)cc3)ccc12 | 0.106147 |
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.