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 |
|---|---|---|---|---|---|
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | CN(Cc1ccccc1)C(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1 | 4 | 5.39794 | CN(Cc1ccccc1)C(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | Fc1ccc(CNC(=O)c2cc(c[nH]2)-c2n[nH]cc2-c2cccc(Cl)c2)cc1F | 0.79 | 6.102373 | O=C(NCc1ccc(F)c(F)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.258786 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | COc1ccc(CNC(=O)c2cc(c[nH]2)-c2n[nH]cc2-c2cccc(Cl)c2)cc1 | 0.84 | 6.075721 | COc1ccc(CNC(=O)c2cc(-c3n[nH]cc3-c3cccc(Cl)c3)c[nH]2)cc1 | -0.275872 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)N1CCc2ccccc2C1 | 4 | 5.39794 | O=C(c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)NCCc1cccnc1 | 4 | 5.39794 | O=C(NCCc1cccnc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | Clc1cccc(c1)-c1c[nH]nc1-c1c[nH]c(c1)C(=O)NOCc1ccccc1 | 2.9 | 5.537602 | O=C(NOCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.620849 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | C[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 3.1 | 5.508638 | C[C@@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 | -0.639417 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | C[C@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 4 | 5.39794 | C[C@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 2.8 | 5.552842 | O=C(N[C@H](CO)c1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.611079 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 4 | 5.39794 | O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | NC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 3.3 | 5.481486 | NC(=O)[C@@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 | -0.656823 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | CNC(=O)[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1 | 3.9 | 5.408936 | CNC(=O)[C@@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 | -0.703334 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OC1Cc2ccccc2C1NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1 | 3.2 | 5.49485 | O=C(NC1c2ccccc2CC1O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.648256 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)cc1 | 4 | 5.39794 | O=C(NC(CO)c1ccc(F)cc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(Cl)cc1 | 2.5 | 5.60206 | O=C(NC(CO)c1ccc(Cl)cc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.579526 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(cc1)C(F)(F)F | 2.7 | 5.568636 | O=C(NC(CO)c1ccc(C(F)(F)F)cc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.600953 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccccc1F | 3.1 | 5.508638 | O=C(NC(CO)c1ccccc1F)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.639417 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1cccc(F)c1 | 3 | 5.522879 | O=C(NC(CO)c1cccc(F)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.630287 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(F)c1 | 2.8 | 5.552842 | O=C(NC(CO)c1ccc(F)c(F)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.611079 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OCC(NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 | 3.4 | 5.468521 | O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.665135 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OC[C@@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 | 4 | 5.39794 | O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPA... | OC[C@H](NC(=O)c1cc(c[nH]1)-c1n[nH]cc1-c1cccc(Cl)c1)c1ccc(F)c(Cl)c1 | 4 | 5.39794 | O=C(N[C@@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 | -0.710383 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1ccccc1)C1CN(C2CCCCC2)C(=O)C1 | 10.66 | 4.972243 | O=C(Nc1ccccc1)C1CC(=O)N(C2CCCCC2)C1 | -0.983288 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | COC(=O)c1ccccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 34.880001 | 4.457424 | COC(=O)c1ccccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -1.313328 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Brc1ccccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 100 | 4 | O=C(Nc1ccccc1Br)C1CC(=O)N(C2CCCCC2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Brc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 0.89 | 6.05061 | O=C(Nc1cccc(Br)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.29197 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Brc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 28.02 | 4.552532 | O=C(Nc1ccc(Br)cc1)C1CC(=O)N(C2CCCCC2)C1 | -1.252356 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 1.35 | 5.869666 | O=C(Nc1cccc(Cl)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.407969 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 100 | 4 | O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Ic1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 14.5 | 4.838632 | O=C(Nc1ccc(I)cc1)C1CC(=O)N(C2CCCCC2)C1 | -1.068944 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 16.790001 | 4.774949 | Cc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1 | -1.109769 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | FC(F)(F)c1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 3.51 | 5.454693 | O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.674 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | [O-][N+](=O)c1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 10.59 | 4.975104 | O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)N(C2CCCCC2)C1 | -0.981454 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CC(=O)Nc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 75 | 4.124939 | CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1 | -1.526477 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CC(C)Cc1cccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 5.55 | 5.255707 | CC(C)Cc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1 | -0.801566 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CC(=O)Nc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 100 | 4 | CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CC(=O)c1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 73.580002 | 4.13324 | CC(=O)c1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1 | -1.521155 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CCOc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1 | 100 | 4 | CCOc1ccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1ccc(Oc2ccccc2)cc1)C1CN(C2CCCCC2)C(=O)C1 | 100 | 4 | O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC(=O)N(C2CCCCC2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c(Cl)c1 | 56.02 | 4.251657 | O=C(Nc1ccc(Cl)cc1Cl)C1CC(=O)N(C2CCCCC2)C1 | -1.445241 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1ccc(Cl)c(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 56.5 | 4.247952 | O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(C2CCCCC2)C1 | -1.447616 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(Cl)cc1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 0.97 | 6.013228 | Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -0.315935 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)ccc1Br | 37.41 | 4.427012 | Cc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)ccc1Br | -1.332824 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1cccc(C)c1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 100 | 4 | Cc1cccc(C)c1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(C)c(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 10.05 | 4.997834 | Cc1ccc(C)c(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1 | -0.966882 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1cc(C)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 3.14 | 5.50307 | Cc1cc(C)cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1 | -0.642986 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1c(Cl)cccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 23.120001 | 4.636012 | Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -1.198839 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1cc(ccc1NC(=O)C1CN(C2CCCCC2)C(=O)C1)[N+]([O-])=O | 31.370001 | 4.503486 | Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -1.283799 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Fc1cc(F)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 1.49 | 5.826814 | O=C(Nc1cc(F)cc(F)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.435441 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1cc(Cl)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 0.39 | 6.408936 | O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.062255 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | FC(F)(F)c1cc(Br)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 | 0.85 | 6.070581 | O=C(Nc1cc(Br)cc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.279167 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | COc1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc(c1)C(F)(F)F | 1.3 | 5.886056 | COc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)cc(C(F)(F)F)c1 | -0.397462 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | FC(F)(F)c1cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc(c1)C(F)(F)F | 3.67 | 5.435334 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.68641 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | COc1ccc(Cl)cc1NC(=O)C1CN(C2CCCCC2)C(=O)C1 | 1.6 | 5.79588 | COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C2CCCCC2)C1 | -0.455272 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Fc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1Cl | 14.83 | 4.828859 | O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(C2CCCCC2)C1 | -1.075209 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1ccc2OCCOc2c1)C1CN(C2CCCCC2)C(=O)C1 | 100 | 4 | O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)N(C2CCCCC2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1cccc(c1)-c1ccccc1)C1CN(C2CCCCC2)C(=O)C1 | 0.39 | 6.408936 | O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.062255 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1cccc(Cc2ccccc2)c1)C1CN(C2CCCCC2)C(=O)C1 | 0.41 | 6.387216 | O=C(Nc1cccc(Cc2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.076179 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCC2)C(=O)C1 | 0.75 | 6.124939 | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCC2)C1 | -0.244319 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1cccc-2c1Cc1ccccc-21)C1CN(C2CCCCC2)C(=O)C1 | 1.39 | 5.856985 | O=C(Nc1cccc2c1Cc1ccccc1-2)C1CC(=O)N(C2CCCCC2)C1 | -0.416099 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1cccc(OCc2ccccc2)c1)C1CN(C2CCCCC2)C(=O)C1 | 3.39 | 5.4698 | O=C(Nc1cccc(OCc2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1 | -0.664315 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1 | 4.47 | 5.349692 | O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | -0.741313 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CCn1c2ccccc2c2cc(NC(=O)C3CN(C4CCCCC4)C(=O)C3)ccc12 | 2.57 | 5.590067 | CCn1c2ccccc2c2cc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)ccc21 | -0.587214 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1 | 5.18 | 5.28567 | Cc1ccc(C(c2ccccc2)N2CCN(C(=O)C3CC(=O)N(C4CCCCC4)C3)CC2)cc1 | -0.782357 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Fc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccccc1 | 6.41 | 5.193142 | O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1 | -0.841675 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Fc1ccc(cc1)C(N1CCN(CC1)C(=O)C1CN(C2CCCCC2)C(=O)C1)c1ccc(F)cc1 | 5.51 | 5.258848 | O=C(C1CC(=O)N(C2CCCCC2)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | -0.799552 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Clc1cccc(NC(=O)C2CN(C(=O)C2)c2ccccc2)c1 | 3.94 | 5.404504 | O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2)C1 | -0.706175 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1 | 100 | 4 | Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CCCOc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1 | 100 | 4 | CCCOc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1c(Cl)cccc1NC(=O)C1CN(C(=O)C1)c1ccccc1 | 100 | 4 | Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1c(Cl)cccc1NC(=O)C1CN(C(=O)C1)c1cccc(c1)[N+]([O-])=O | 100 | 4 | Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1c(Cl)cccc1NC(=O)C1CN(C(=O)C1)c1ccc(Br)cc1 | 100 | 4 | Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C | 100 | 4 | Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CC(C)Oc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C | 100 | 4 | Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(OC(C)C)cc2)C1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Brc1cccc(NC(=O)C2CN(C(=O)C2)c2ccccc2)c1 | 13.55 | 4.868061 | O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccccc2)C1 | -1.050077 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Fc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Br)c1 | 29.23 | 4.534171 | O=C(Nc1cccc(Br)c1)C1CC(=O)N(c2ccc(F)cc2)C1 | -1.264127 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Br)c1 | 100 | 4 | Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1 | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Cc1ccc(cc1C)N1CC(CC1=O)C(=O)Nc1cccc(Br)c1 | 100 | 4 | Cc1ccc(N2CC(C(=O)Nc3cccc(Br)c3)CC2=O)cc1C | -1.606573 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | O=C(Nc1cccc(c1)-c1ccccc1)C1CN(C2CC3CCC2C3)C(=O)C1 | 0.845 | 6.073143 | O=C(Nc1cccc(-c2ccccc2)c1)C1CC(=O)N(C2CC3CCC2C3)C1 | -0.277524 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CC3CCC2C3)C(=O)C1 | 0.46 | 6.337242 | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CC3CCC2C3)C1 | -0.108216 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Oc1c(cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1 | 0.14 | 6.853872 | O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1 | 0.222984 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCCC2)C(=O)C1 | 0.62 | 6.207608 | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCCC2)C1 | -0.191322 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Oc1c(cc(NC(=O)C2CN(C3CCCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1 | 0.36 | 6.443697 | O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCC2)C1 | -0.03997 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CN(C2CCCCCCC2)C(=O)C1 | 0.32 | 6.49485 | CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CCCCCCC2)C1 | -0.007177 |
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL | Oc1c(cc(NC(=O)C2CN(C3CCCCCCC3)C(=O)C2)cc1-c1ccccc1)-c1ccccc1 | 1.29 | 5.88941 | O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCCCC2)C1 | -0.395312 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1ccccc1)C(=O)c1ccccc1 | 2.3 | 5.638272 | Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1 | -0.556311 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | O=C(c1cnn(c1C#N)-c1ccccc1)c1ccccc1 | 100 | 4 | N#Cc1c(C(=O)c2ccccc2)cnn1-c1ccccc1 | -1.606573 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1 | 100 | 4 | Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1 | -1.606573 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CO\N=C(/c1cnn(c1N)-c1ccccc1)c1ccccc1 | 51 | 4.29243 | CO/N=C(/c1ccccc1)c1cnn(-c2ccccc2)c1N | -1.419102 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N | 1.08 | 5.966576 | Cc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N | -0.345842 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1cccc(c1)[N+]([O-])=O)C(=O)c1ccccc1 | 64.199997 | 4.192465 | Nc1c(C(=O)c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1 | -1.483188 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1ccccc1 | 1.1 | 5.958607 | Nc1c(C(=O)c2ccccc2)cnn1-c1ccc(F)cc1 | -0.350951 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1cccc(F)c1)C(=O)c1ccccc1 | 6.7 | 5.173925 | Nc1c(C(=O)c2ccccc2)cnn1-c1cccc(F)c1 | -0.853994 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1ccccc1F)C(=O)c1ccccc1 | 2.86 | 5.543634 | Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1F | -0.616982 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | COc1ccc(cc1)-n1ncc(C(=O)c2ccccc2)c1N | 7.06 | 5.151196 | COc1ccc(-n2ncc(C(=O)c3ccccc3)c2N)cc1 | -0.868566 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | COc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N | 8.38 | 5.076756 | COc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N | -0.916287 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OCCN2CCOCC2)c1 | 1.27 | 5.896196 | Nc1c(C(=O)c2cccc(OCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1 | -0.390961 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CN1CCN(CC1)c1cccc(c1)C(=O)c1cnn(c1N)-c1ccc(F)cc1 | 2 | 5.69897 | CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1 | -0.517399 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | NCCc1cccc(c1)C(=O)c1cnn(c1N)-c1ccc(F)cc1 | 2.44 | 5.61261 | NCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 | -0.572762 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CN1CCN(CCc2cccc(c2)C(=O)c2cnn(c2N)-c2ccc(F)cc2)CC1 | 1.64 | 5.785156 | CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1 | -0.462147 |
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.