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 |
|---|---|---|---|---|---|
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.023 | 7.638272 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.725847 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.0097 | 8.013228 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.966223 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.038 | 7.420217 | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.586056 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | 0.285 | 6.545155 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | 0.025072 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.029 | 7.537602 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.661309 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.016 | 7.79588 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.826886 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | 0.033 | 7.481486 | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | 0.625334 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | 0.035 | 7.455932 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | 0.608952 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.027 | 7.568636 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.681205 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)C(F)(F)F)NC(=O)c2cccc(C)c2)cc1 | 0.019 | 7.721246 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.77904 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | 0.066 | 7.180456 | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | 0.43235 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.123 | 6.910095 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.259028 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | 3.707 | 5.430977 | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | -0.689203 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | 6.769 | 5.169476 | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | -0.856847 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | 20 | 4.69897 | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | -1.158478 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | 65 | 4.187087 | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | -1.486635 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | 0.016 | 7.79588 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | 0.826886 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | 0.029 | 7.537602 | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | 0.661309 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.034 | 7.468521 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.617023 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | 20 | 4.69897 | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | -1.158478 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 0.005 | 8.30103 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 1.150727 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.0094 | 8.026872 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.97497 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(c2)-c2ccccc2)cc1 | 0.0029 | 8.537602 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1 | 1.302388 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2ccccc2)cc1 | 0.0091 | 8.040958 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | 0.984001 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2cccc(Cl)c2)cc1 | 0.0074 | 8.130768 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1 | 1.041576 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | 0.008 | 8.09691 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | 1.01987 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | 0.017 | 7.769551 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | 0.810007 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)N2CCOCC2)cc1 | 0.004 | 8.39794 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1 | 1.212854 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-n2cncn2)cc1 | 0.026 | 7.585027 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1 | 0.691712 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 | 0.002 | 8.69897 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 | 1.405838 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(CC2)c2ncc(Br)cn2)cc1 | 0.107 | 6.970616 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1 | 0.297827 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(C2)c2ncc(Br)cn2)cc1 | 0.049 | 7.309804 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(c3ncc(Br)cn3)C2)cc1 | 0.515273 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(c2C)-c2ccccc2)cc1 | 0.034 | 7.468521 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1 | 0.617023 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc1 | 0.0071 | 8.148742 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 | 1.053098 |
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHC... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2cccc(c2)C(F)(F)F)cc1 | 0.0033 | 8.481486 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 | 1.266413 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 0.055 | 7.259637 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 0.483112 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.058 | 7.236572 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.468325 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(c2)-c2ccccc2)cc1 | 20 | 4.69897 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1 | -1.158478 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2ccccc2)cc1 | 30 | 4.522879 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | -1.271366 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2cccc(Cl)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | 30 | 4.522879 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 | -1.271366 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)N2CCOCC2)cc1 | 0.341 | 6.467246 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(N3CCOCC3)cc2)cc1 | -0.024874 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-n2cncn2)cc1 | 0.718 | 6.143876 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1 | -0.232179 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 | 0.438 | 6.358526 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1 | -0.094572 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(CC2)c2ncc(Br)cn2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(c3ncc(Br)cn3)CC2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(C2)c2ncc(Br)cn2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCN(c3ncc(Br)cn3)C2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(c2C)-c2ccccc2)cc1 | 1.581 | 5.801068 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cnn(-c3ccccc3)c2C)cc1 | -0.451946 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(o2)-c2cccc(c2)C(F)(F)F)cc1 | 65 | 4.187087 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 | -1.486635 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.043 | 7.366531 | COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.55164 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.246 | 6.609065 | COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.066044 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.066 | 7.180456 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.43235 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.205 | 6.688246 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.116805 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | 30 | 4.522879 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | -1.271366 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.123 | 6.910095 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.259028 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | 0.595 | 6.225483 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | -0.179863 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | 65 | 4.187087 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | -1.486635 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)C(F)(F)F)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | 100 | 4 | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | 30 | 4.522879 | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | -1.271366 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGI... | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | 100 | 4 | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | -1.606573 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.0072 | 8.142668 | COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 | 1.049204 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.216 | 6.665546 | COc1ccc(NCCNC(=O)[C@H](CC(C)(C)C)NC(=O)c2cccc(C)c2)cc1 | 0.102253 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.022 | 7.657578 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)C2CCCCC2)cc1 | 0.738223 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.0046 | 8.337242 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 1.173942 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | 0.326 | 6.486783 | COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 | -0.012349 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | 0.134 | 6.872895 | COc1ccc(NCCNC(=O)[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 | 0.23518 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.0037 | 8.431798 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 1.23456 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.0014 | 8.853872 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cccc(C)c2)cc1 | 1.505142 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | 0.0015 | 8.823909 | COc1ccc(NCCNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cccc(C)c2)cc1 | 1.485933 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | 0.005 | 8.30103 | COc1ccc(NCCNC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cccc(C)c2)cc1 | 1.150727 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.0034 | 8.468521 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 | 1.258102 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)C(F)(F)F)NC(=O)c2cccc(C)c2)cc1 | 0.0028 | 8.552842 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)c2cccc(C)c2)cc1 | 1.312158 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | 0.0093 | 8.031517 | COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 | 0.977948 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.023 | 7.638272 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1 | 0.725847 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | 0.673 | 6.171985 | COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 | -0.214159 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | 0.251 | 6.600326 | COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 | 0.060442 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | 2.991 | 5.524184 | COc1ccc(NCCNC(=O)[C@H](Cc2ccco2)NC(=O)c2cccc(C)c2)cc1 | -0.629451 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | 4.214 | 5.375306 | COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1 | -0.724893 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | 0.0011 | 8.958608 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cccc(C)c2)cc1 | 1.572286 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | 0.0072 | 8.142668 | COc1ccc(NCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)c2cccc(C)c2)cc1 | 1.049204 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)c2cccc(C)c2)cc1 | 0.0012 | 8.920818 | COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1 | 1.54806 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | 0.025 | 7.60206 | COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1 | 0.702632 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 0.013 | 7.886056 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)cc1 | 0.884696 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.068 | 7.167491 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 0.424039 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(c2)-c2ccccc2)cc1 | 0.014 | 7.853872 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1 | 0.864063 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2ccccc2)cc1 | 37 | 4.431798 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | -1.329756 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(cc2)-c2cccc(Cl)c2)cc1 | 79 | 4.102373 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1 | -1.540944 |
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRN... | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | 0.106 | 6.974694 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1 | 0.300441 |
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.