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 |
|---|---|---|---|---|---|
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Fc1cccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc12 | 0.66 | 6.180456 | O=C1CC(c2ccc(C[C@H](Nc3nc4c(F)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.208728 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Clc1ccc2nc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)sc2c1 | 0.44 | 6.356547 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(Cl)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.09584 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Clc1ccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc2c1 | 0.97 | 6.013228 | O=C1CC(c2ccc(C[C@H](Nc3nc4cc(Cl)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.315935 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Clc1cccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc12 | 2.4 | 5.619789 | O=C1CC(c2ccc(C[C@H](Nc3nc4c(Cl)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.56816 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | COc1ccc2nc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)sc2c1 | 0.35 | 6.455932 | COc1ccc2nc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1 | -0.032127 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | COc1cccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc12 | 0.55 | 6.259637 | COc1cccc2sc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc12 | -0.157967 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(cc4s3)C#N)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | 0.47 | 6.327902 | N#Cc1ccc2nc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1 | -0.114204 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CC(c2ccc(C[C@H](Nc3nc4cc(ccc4s3)C#N)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | 1.1 | 5.958607 | N#Cc1ccc2sc(N[C@@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc2c1 | -0.350951 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Brc1ccc2nc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)sc2c1 | 0.5 | 6.30103 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccc(Br)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.131431 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Brc1ccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc2c1 | 0.62 | 6.207608 | O=C1CC(c2ccc(C[C@H](Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.191322 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Brc1cccc2sc(N[C@@H](Cc3ccc(cc3)C3CC(=O)NS3(=O)=O)c3nc4ccccc4[nH]3)nc12 | 1.1 | 5.958607 | O=C1CC(c2ccc(C[C@H](Nc3nc4c(Br)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 | -0.350951 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | FC(F)(F)c1ccc2nc([nH]c2c1)[C@H](Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)Nc1nc2ccccc2s1 | 0.15 | 6.823909 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1 | 0.203776 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Clc1ccc2nc([nH]c2c1)[C@H](Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)Nc1nc2ccccc2s1 | 0.41 | 6.387216 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)N1 | -0.076179 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(cc4[nH]3)C#N)cc2)S(=O)(=O)N1 | 0.47 | 6.327902 | N#Cc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)Nc3nc4ccccc4s3)[nH]c2c1 | -0.114204 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Fc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | 0.23 | 6.638272 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1 | 0.084768 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Clc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | 0.28 | 6.552842 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)N1 | 0.03 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Brc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | 1.6 | 5.79588 | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2Br)S(=O)(=O)N1 | -0.455272 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2C#N)S(=O)(=O)N1 | 0.4 | 6.39794 | N#Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | -0.069304 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | 0.46 | 6.337242 | Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O | -0.108216 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | 7.3 | 5.136677 | NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | -0.877873 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | O=C(N[C@@H](Cc1cc2cnccc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | 12 | 4.920819 | O=C(N[C@@H](Cc1cc2cnccc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | -1.016255 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | NCCCCC(=NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | 25 | 4.60206 | NCCCCC(=NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | -1.220605 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | O=C(N[C@@H](Cc1cc2ccncc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | 45 | 4.346787 | O=C(N[C@@H](Cc1cc2ccncc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | -1.384255 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)cn1 | 150 | 3.823909 | Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)cn1 | -1.719461 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | N[C@@H]1CCN(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 | 150 | 3.823909 | N[C@@H]1CCN(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 | -1.719461 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1n[nH]c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)c3nc4ccccc4s3)cc12 | 150 | 3.823909 | Nc1n[nH]c2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)c3nc4ccccc4s3)cc12 | -1.719461 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Clc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)cn1 | 150 | 3.823909 | O=C(N[C@@H](Cc1ccc(Cl)nc1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | -1.719461 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1nc2ccccc2[nH]1 | 110 | 3.958607 | Nc1nc2ccccc2[nH]1 | -1.633109 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | NCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1 | 0.023 | 7.638272 | NCCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1 | 0.725847 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1nc2ccc(CC(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)Cc3ccccc3)C(=O)c3nc4ccccc4s3)cc2[nH]1 | 18 | 4.744728 | Nc1nc2ccc(CC(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)Cc3ccccc3)C(=O)c3nc4ccccc4s3)cc2[nH]1 | -1.129144 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | CC(=O)NC(Cc1ccc2nc(N)[nH]c2c1)C(=O)c1nc2ccccc2s1 | 31 | 4.508638 | CC(=O)NC(Cc1ccc2nc(N)[nH]c2c1)C(=O)c1nc2ccccc2s1 | -1.280496 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1nc2ccc(CCC(=O)c3nc4ccccc4s3)cc2[nH]1 | 94 | 4.026872 | Nc1nc2ccc(CCC(=O)c3nc4ccccc4s3)cc2[nH]1 | -1.589346 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.004 | 8.39794 | NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 1.212854 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.003 | 8.522879 | CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 1.292949 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CCNCC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.43 | 6.366531 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CCNCC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | -0.089439 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | C=CCOC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.025 | 7.60206 | C=CCOC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 0.702632 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | COC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.13 | 6.886056 | COC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 0.243617 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.006 | 8.221848 | CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 1.099965 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.021 | 7.677781 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CCNC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | 0.751175 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.59 | 6.229148 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CNC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | -0.177513 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Cn1c(N)nc2ccccc12 | 1,800 | 2.744728 | Cn1c(N)nc2ccccc21 | -2.411301 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1nccc2ccccc12 | 390 | 3.408935 | Nc1nccc2ccccc12 | -1.985492 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Oc1ccnc2ccccc12 | 2,000 | 2.69897 | Oc1ccnc2ccccc12 | -2.440636 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1ccc2ccccc2n1 | 220 | 3.657577 | Nc1ccc2ccccc2n1 | -1.826093 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Nc1nc(N)c2ccccc2n1 | 1,200 | 2.920819 | Nc1nc(N)c2ccccc2n1 | -2.298413 |
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP | Cc1cc2nc(N)[nH]c2cc1C | 220 | 3.657577 | Cc1cc2nc(N)[nH]c2cc1C | -1.826093 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | 0.69 | 6.161151 | NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | -0.221105 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C(N[C@@H](Cc1cc2cnccc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | 6.9 | 5.161151 | O=C(N[C@@H](Cc1cc2cnccc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | -0.862183 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NCCCCC(=NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | 2.8 | 5.552842 | NCCCCC(=NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 | -0.611079 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C(N[C@@H](Cc1cc2ccncc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | 13 | 4.886056 | O=C(N[C@@H](Cc1cc2ccncc2[nH]1)C(=O)c1nc2ccccc2s1)OCc1ccccc1 | -1.038541 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.53 | 6.275724 | NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | -0.147654 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.17 | 6.769551 | CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 0.168928 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CCNCC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 74.5 | 4.127844 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CCNCC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | -1.524615 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C=CCOC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 1.6 | 5.79588 | C=CCOC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | -0.455272 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 5.7 | 5.244125 | COC(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | -0.80899 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 0.053 | 7.275724 | CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1 | 0.493425 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CCNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 7.4 | 5.130768 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CCNC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | -0.881661 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Fc1ccc(cc1F)C(=O)N[C@@H](CCC1CNC1)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 | 150 | 3.823909 | O=C(NC1Cc2ccccc2C1)c1ccc(Cc2nc(C(=O)[C@H](CCC3CNC3)NC(=O)c3ccc(F)c(F)c3)no2)cc1 | -1.719461 |
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK | COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F | 0.00935 | 8.029188 | COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F | 0.976455 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Nc1nc2ccccc2[nH]1 | 200 | 3.69897 | Nc1nc2ccccc2[nH]1 | -1.799557 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cn1c(N)nc2ccccc12 | 370 | 3.431798 | Cn1c(N)nc2ccccc21 | -1.970835 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Nc1nccc2ccccc12 | 600 | 3.221849 | Nc1nccc2ccccc12 | -2.105429 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Nc1ccc2ccccc2n1 | 560 | 3.251812 | Nc1ccc2ccccc2n1 | -2.08622 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Nc1nc(N)c2ccccc2n1 | 2,000 | 2.69897 | Nc1nc(N)c2ccccc2n1 | -2.440636 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc2nc(N)[nH]c2cc1C | 1,000 | 3 | Cc1cc2nc(N)[nH]c2cc1C | -2.247652 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1ccccc1O | 3.4 | 5.468521 | NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1 | -0.665135 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1ncccc1O | 1.8 | 5.744728 | NC(=[NH2+])c1ccc2nc(-c3ncccc3O)[nH]c2c1 | -0.488065 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1ccc(O)c(c1)-c1nc2ccc(cc2[nH]1)C(N)=[NH2+] | 1.2 | 5.920819 | COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1 | -0.375176 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(-c2ccccc2)c1[O-] | 0.074 | 7.130768 | NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2c1 | 0.400497 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(ccc1[O-])[N+]([O-])=O | 0.47 | 6.327902 | NC(=[NH2+])c1ccc2nc(-c3cc([N+](=O)[O-])ccc3[O-])[nH]c2c1 | -0.114204 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1ccccc1[O-] | 0.6 | 6.221849 | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3[O-])cc2c1 | -0.182192 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-] | 0.011 | 7.958607 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])cc2c1 | 0.931207 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(-c2cc3cc(ccc3[nH]2)C(N)=[NH2+])c([O-])c(c1)-c1ccccc1 | 0.015 | 7.823909 | Cc1cc(-c2ccccc2)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 0.844854 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(Br)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+] | 0.05 | 7.30103 | Cc1cc(Br)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 0.509648 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(Br)c([O-])c(c1)-c1nc2ccc(cc2[nH]1)C(N)=[NH2+] | 0.17 | 6.769551 | Cc1cc(Br)c([O-])c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1 | 0.168928 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O | 0.1 | 7 | NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl | 0.316664 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(OC2CCCC2)c1[O-] | 0.068 | 7.167491 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])cc2c1 | 0.424039 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(OC2CCCC2)c1[O-] | 0.052 | 7.283997 | NC(=[NH2+])c1ccc2nc(-c3cccc(OC4CCCC4)c3[O-])[nH]c2c1 | 0.498728 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(C)COc1cccc(-c2nc3ccc(cc3[nH]2)C(N)=[NH2+])c1[O-] | 0.12 | 6.920819 | CC(C)COc1cccc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] | 0.265902 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1cc2[nH]c(nc2cc1Cl)-c1cccc(-c2ccccc2)c1[O-] | 0.81 | 6.091515 | NC(=[NH2+])c1cc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])nc2cc1Cl | -0.265747 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-] | 0.23 | 6.638272 | NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2cc1F | 0.084768 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(C)COc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=[NH2+])c1[O-] | 0.44 | 6.356547 | CC(C)COc1cccc(-c2nc3cc(F)c(C(N)=[NH2+])cc3[nH]2)c1[O-] | -0.09584 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(OC2CCCC2)c1[O-] | 0.021 | 7.677781 | NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3[O-])[nH]c2cc1Cl | 0.751175 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(Cl)cc(-c2ccccc2)c1[O-] | 0.013 | 7.886056 | NC(=[NH2+])c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3[O-])cc2c1 | 0.884696 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1cc2cc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1O | 0.19 | 6.721246 | NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F | 0.137961 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1cc(-c2cc3cc(ccc3[nH]2)C(N)=[NH2+])c([O-])c(c1)-c1ccccc1 | 0.014 | 7.853872 | COc1cc(-c2ccccc2)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 0.864063 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(cc(-c2ccccc2)c1[O-])[N+]([O-])=O | 0.0013 | 8.886057 | NC(=[NH2+])c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3[O-])cc2c1 | 1.525775 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(Br)c1[O-])[C@@H](CC([O-])=O)C([O-])=O | 1.4 | 5.853872 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3[O-])[nH]c2c1 | -0.418095 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(-c2ccccc2)c1[O-])[C@@H](CC([O-])=O)C([O-])=O | 0.29 | 6.537602 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4)c3[O-])[nH]c2c1 | 0.02023 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1ccccc1-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=[NH2+])c1[O-])[C@@H](CC([O-])=O)C([O-])=O | 0.78 | 6.107905 | COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1[O-] | -0.255239 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1F)[C@@H](CC([O-])=O)C([O-])=O | 0.17 | 6.769551 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])[nH]c2c1 | 0.168928 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(ccc1[O-])[C@@H](CC([O-])=O)C([O-])=O | 10 | 5 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])ccc3[O-])[nH]c2c1 | -0.965494 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1[N+]([O-])=O)[C@@H](CC([O-])=O)C([O-])=O | 0.03 | 7.522879 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3[O-])[nH]c2c1 | 0.65187 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(cc(c1[O-])-c1ccccc1N)[C@@H](CC([O-])=O)C([O-])=O | 1.1 | 5.958607 | NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])[nH]c2c1 | -0.350951 |
MKTFIFLALLGAAVAFPVDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(cc(Br)c1[O-])[C@@H](CC([O-])=O)C([O-])=O | 0.24 | 6.619789 | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3[O-])cc2c1 | 0.072919 |
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1ccccc1O | 17 | 4.769551 | NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1 | -1.11323 |
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(F)ccc1O | 10 | 5 | NC(=[NH2+])c1ccc2nc(-c3cc(F)ccc3O)[nH]c2c1 | -0.965494 |
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS | COc1ccc(O)c(c1)-c1nc2ccc(cc2[nH]1)C(N)=[NH2+] | 6.5 | 5.187087 | COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1 | -0.845557 |
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(-c2ccccc2)c1[O-] | 5 | 5.30103 | NC(=[NH2+])c1ccc2nc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2c1 | -0.77251 |
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVSAGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVINARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIKNTIAANS | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cc(ccc1[O-])[N+]([O-])=O | 30 | 4.522879 | NC(=[NH2+])c1ccc2nc(-c3cc([N+](=O)[O-])ccc3[O-])[nH]c2c1 | -1.271366 |
Subsets and Splits
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