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 |
|---|---|---|---|---|---|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5 | 0.419 | 6.377786 | NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 | -0.082224 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1ccc(c(c1)OC)[C@@H]2C(=O)NC(=O)O2 | 3.5 | 5.455932 | COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1 | -0.673205 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C[C@]12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]1CC[C@@H]2OS(=O)(=O)N | 0.07 | 7.154902 | COc1cc2c3c(ccc2cc1OS(N)(=O)=O)[C@@H]1CC[C@H](OS(N)(=O)=O)[C@@]1(C)C=C3 | 0.415968 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC[C@H](C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N | 0.0103 | 7.987163 | CC[C@H](C)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 0.949513 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1OC(=O)C)O)O)COS(=O)(=O)N | 0.0113 | 7.946921 | CC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](COS(N)(=O)=O)[C@H]1OC(C)=O | 0.923715 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C(CCCCCOS(=O)(=O)N)CCCCOS(=O)(=O)N | 0.0245 | 7.610834 | NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O | 0.708257 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)N | 0.0123 | 7.910095 | Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 | 0.900107 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1ccccc1c2ccc(cc2)S(=O)(=O)N | 0.0012 | 8.920818 | Cc1ccccc1-c1ccc(S(N)(=O)=O)cc1 | 1.54806 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N | 0.00128 | 8.89279 | COCCCN1C=C(N)c2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.530092 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1S(=O)(=O)N)[Se]C2CCCCC2 | 0.0063 | 8.20066 | NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1 | 1.086381 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C | 0.3667 | 6.435689 | Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C | -0.045104 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(sc1)CC(=O)Nc2nnc(s2)S(=O)(=O)N | 0.051 | 7.29243 | NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1 | 0.504134 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1O)O | 0.09 | 7.045757 | Oc1ccc(O)cc1 | 0.345998 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 | 0.00127 | 8.896196 | COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 1.532275 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc(cc(c1OC)OC)C[n+]2ccc3cc(ccc3c2)OS(=O)(=O)N | 0.002 | 8.69897 | COc1cc(C[n+]2ccc3cc(OS(N)(=O)=O)ccc3c2)cc(OC)c1OC | 1.405838 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1CCNC(=S)Nc2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O)S(=O)(=O)N | 0.00064 | 9.19382 | NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1 | 1.723076 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(sc1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N | 0.05 | 7.30103 | NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | 0.509648 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C | 0.000372 | 9.429457 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 1.874138 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(C)NC[C@H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O | 0.003 | 8.522879 | CC(C)NC[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | 1.292949 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1CNC2=C(C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N | 0.2 | 6.69897 | NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+](=O)[O-])cc1 | 0.12368 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl | 0.0011 | 8.958608 | NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1 | 1.572286 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N)C | 0.0167 | 7.777284 | Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 0.814964 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N | 0.0328 | 7.484126 | COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2 | 0.627027 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1C(=O)NCC(F)(F)F)S(=O)(=O)N | 0.016 | 7.79588 | NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 | 0.826886 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu]OC(=O)C3)S(=O)(=O)N | 0.235 | 6.628932 | NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2)cc1 | 0.07878 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C | 0.002 | 8.69897 | CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | 1.405838 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | c1ccc(cc1)[C@@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O | 0.0033 | 8.481486 | NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1 | 1.266413 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C1=CN(C(=S)C(=C1)C(F)(F)F)O | 64 | 4.19382 | On1cccc(C(F)(F)F)c1=S | -1.482319 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.00029 | 9.537602 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 1.943467 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | c1ccc(cc1)CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.052 | 7.283997 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 0.498728 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | C(CS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F)O | 0.029 | 7.537602 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 0.661309 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N | 0.0063 | 8.20066 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl | 1.086381 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N | 0.0167 | 7.777284 | NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | 0.814964 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N)C | 0.01 | 8 | Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 0.957743 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.0071 | 8.148742 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F | 1.053098 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3 | 0.0025 | 8.60206 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F | 1.343711 |
MMSRLSWGYREHNGPIHWKEFFPIADGDQQSPIEIKTKEVKYDSSLRPLSIKYDPSSAKIISNSGHSFNVDFDDTENKSVLRGGPLTGSYRLRQVHLHWGSADDHGSEHIVDGVSYAAELHVVHWNSDKYPSFVEAAHEPDGLAVLGVFLQIGEPNSQLQKITDTLDSIKEKGKQTRFTNFDLLSLLPPSWDYWTYPGSLTVPPLLESVTWIVLKQPINISSQQLAKFRSLLCTAEGEAAAFLVSNHRPPQPLKGRKVRASFH | CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N | 0.005 | 8.30103 | Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 | 1.150727 |
GIDPFTNTKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | CC(=O)/N=C1/N(N=C(S1)S(=O)(=O)N)C | 0.225 | 6.647818 | CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C | 0.090887 |
GIDPFTNTKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N | 0.315 | 6.501689 | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | -0.002792 |
GIDPFTNTKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | c1(nnc(s1)S(=O)(=O)N)N | 0.323 | 6.490798 | Nc1nnc(S(N)(=O)=O)s1 | -0.009775 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)NCCO | 0.000019 | 10.721247 | NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl | 2.702276 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.048 | 7.318759 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F | 0.521013 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3 | 0.04 | 7.39794 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F | 0.571775 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1cc(cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2 | 3.33 | 5.477556 | NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1 | -0.659343 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N | 0.833 | 6.079355 | NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl | -0.273542 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl | 0.000041 | 10.387217 | NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl | 2.488137 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | c1ccc(cc1)CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.016 | 7.79588 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 0.826886 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | Cc1cc(nc(n1)Sc2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)C | 0.29 | 6.537602 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 0.02023 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | C(CS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F)O | 0.035 | 7.455932 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 0.608952 |
MSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.02 | 7.69897 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 0.764759 |
MGMTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRALEHHHHHH | c1ccc(cc1)C2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N | 0.00045 | 9.346787 | NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 | 1.82114 |
MGMTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRALEHHHHHH | c1ccc(cc1)C2(CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)O | 0.0026 | 8.585027 | NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1 | 1.332791 |
MGMTGHHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEHPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLSESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGRVVKASFRALEHHHHHH | c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)F | 0.0078 | 8.107905 | NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1 | 1.026919 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | 0.00005 | 10.30103 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | 2.432884 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O | 0.0002 | 9.69897 | NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)O)cc2)c(F)c1NC1CCCCCCC1 | 2.046916 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCCCCCC3)F)C(=O)O | 0.00016 | 9.79588 | NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)O)cc2)c(F)c1NC1CCCCCCCCCCC1 | 2.109044 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | Cc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N | 0.0436 | 7.360514 | Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 0.547782 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)N)F)F)SCCO)F | 0.0011 | 8.958608 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1 | 1.572286 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | c1ccc2c(c1)cccc2n3cc(nn3)c4ccc(s4)S(=O)(=O)N | 0.101 | 6.995678 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 0.313894 |
GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | COc1ccc(cc1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N | 0.0064 | 8.19382 | COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1 | 1.081997 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1cc(ccc1SCCO)S(=O)(=O)N | 0.00015 | 9.823909 | NS(=O)(=O)c1ccc(SCCO)cc1 | 2.127012 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CC(=O)N1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N | 0.0088 | 8.055517 | CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1 | 0.993334 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1ccc(cc1)[SeH] | 6.7 | 5.173925 | [SeH]c1ccccc1 | -0.853994 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O)(=O)N)C | 0.3061 | 6.514137 | Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1 | 0.005187 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 0.03 | 7.522879 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | 0.65187 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N | 0.2733 | 6.56336 | Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1 | 0.036743 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C | 0.25 | 6.60206 | CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 | 0.061553 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | C(=O)(O)P(=O)(O)O | 24,100 | 1.617983 | O=C(O)P(=O)(O)O | -3.133634 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CCCSc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F | 0.000002 | 11.69897 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 3.329074 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | C1C(=NC(=S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N | 0.9224 | 6.035081 | NC(N)=NC1=[SH]CC(CSCC/C(N)=N/S(N)(=O)=O)=N1 | -0.301925 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1cc(ccc1CCC(=O)O)S(=O)(=O)N | 1.5 | 5.823909 | NS(=O)(=O)c1ccc(CCC(=O)O)cc1 | -0.437303 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N | 0.12 | 6.920819 | NS(=O)(=O)c1ccc(C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)cc1 | 0.265902 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C | 29.1 | 4.536107 | CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O | -1.262886 |
MSPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | c1ccc(cc1)C[C@@H]2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N | 0.0494 | 7.306273 | NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](Cc3ccccc3)C2)cc1 | 0.513009 |
ALQQLFENNVRWAEAIKQEDPDFFAKLARQQTPEYLWIGCSDARVPANEIVGMLPGDLFVHRNVANVVLHTDLNCLSVIQFAVDVLKVKHILVTGHYGCGGVRASLHNDQLGLIDGWLRSIRDLAYEYREHLEQLPTEEERVDRLCELNVIQQVANVSHTSIVQNAWHRGQSLSVHGCIYGIKDGLWKNLNVTVSGLDQLPPQYRLSPL | Cc1c[nH]cn1 | 5 | 5.30103 | Cc1c[nH]cn1 | -0.77251 |
ALQQLFENNVRWAEAIKQEDPDFFAKLARQQTPEYLWIGCSDARVPANEIVGMLPGDLFVHRNVANVVLHTDLNCLSVIQFAVDVLKVKHILVTGHYGCGGVRASLHNDQLGLIDGWLRSIRDLAYEYREHLEQLPTEEERVDRLCELNVIQQVANVSHTSIVQNAWHRGQSLSVHGCIYGIKDGLWKNLNVTVSGLDQLPPQYRLSPL | NS(=O)(=O)N | 10 | 5 | NS(N)(=O)=O | -0.965494 |
AESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSRNVKEAQDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C | 0.043 | 7.366531 | CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 0.55164 |
AESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSRNVKEAQDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N | 0.246 | 6.609065 | COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1 | 0.066044 |
AESHWCYEVQAESSNYPCLVPVKWGGNCQKDRQSPINIVTTKAKVDKKLGRFFFSGYDKKQTWTVQNNGHSVMMLLENKASISGGGLPAPYQAKQLHLHWSDLPYKGSEHSLDGEHFAMEMHIVHEKEKGTSRNVKEAQDPEDEIAVLAFLVEAGTQVNEGFQPLVEALSNIPKPEMSTTMAESSLLDLLPKEEKLRHYFRYLGSLTTPTCDEKVVWTVFREPIQLHREQILAFSQKLYYDKEQTVSMKDNVRPLQQLGQRTVIKS | c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N | 0.064 | 7.19382 | NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1 | 0.440918 |
ADGGQHWTYEGPHGQDHWPASYPECGNNAQSPIDIQTDSVTFDPDLPALQPHGYDQPGTEPLDLHNNGHTVQLSLPSTLYLGGLPRKYVAAQLHLHWGQKGSPGGSEHQINSEATFAELHIVHYDSDSYDSLSEAAERPQGLAVLGILIEVGETKNIAYEHILSHLHEVRHKDQKTSVPPFNLRELLPKQLGQYFRYNGSLTTPPCYQSVLWTVFYRRSQISMEQLEKLQGTLFSTEEEPSKLLVQNYRALQPLNQRMVFASFIQAGSSYTTGEMLVPR | c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(=O)c3ccc(cc3)N | 0.00026 | 9.585027 | Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1 | 1.97387 |
MGHHHHHHGSRKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N | 100 | 4 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | -1.606573 |
MGHHHHHHGSRKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N | 2,200 | 2.657577 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | -2.467172 |
MPIKETDKEVVLTHPADETTSVHILKYGATVYSWKLKSEEQLWLSTAAKLDGSKPVRGGIPLVFPVFGKNSTDEHLSKLPQHGLARNSTWEFLGQTKENPPTVQFGLKPEIANPELTKLWPMDYLLILTVELGSDYLKTAIEVENTSSSKELKFNWLFHTYFRIEDIEGTMVSNLAGMKLYDQLLKESYVDKHPVVTFNQETDVIYQNVSAERAIQIVDKGVQIHTLKRYNLPDTVVWNPWIEKSQGMADFEPKTGYQQMICIEPGHVHDFISLAPGKKWNAYQLLCKEELKYQAIQ | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O | 200 | 3.69897 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.799557 |
MPIKETDKEVVLTHPADETTSVHILKYGATVYSWKLKSEEQLWLSTAAKLDGSKPVRGGIPLVFPVFGKNSTDEHLSKLPQHGLARNSTWEFLGQTKENPPTVQFGLKPEIANPELTKLWPMDYLLILTVELGSDYLKTAIEVENTSSSKELKFNWLFHTYFRIEDIEGTMVSNLAGMKLYDQLLKESYVDKHPVVTFNQETDVIYQNVSAERAIQIVDKGVQIHTLKRYNLPDTVVWNPWIEKSQGMADFEPKTGYQQMICIEPGHVHDFISLAPGKKWNAYQLLCKEELKYQAIQ | C([C@@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O | 985 | 3.006564 | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O | -2.243444 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O | 55.599998 | 4.254925 | Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1 | -1.443146 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O | 7.7 | 5.113509 | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1 | -0.892725 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | C[C@H](c1c(c2cc(ccc2[nH]1)c3ccccc3)CC(P(=O)(O)O)P(=O)(O)O)C(C)C | 1.1 | 5.958607 | CC(C)[C@H](C)c1[nH]c2ccc(-c3ccccc3)cc2c1CC(P(=O)(O)O)P(=O)(O)O | -0.350951 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O | 3 | 5.522879 | Cc1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O)ncnc3s2)cc1 | -0.630287 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | c1cc(cc(c1)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCN5)C6=NCCN6 | 1.8 | 5.744728 | O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCN4)c3)cc2)cc1 | -0.488065 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O | 7 | 5.154902 | O=C(O)Cc1csc2ccc3ccccc3c12 | -0.866189 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O | 100 | 4 | Cc1ccc(-c2sc3ncncc3c2CP(=O)(O)O)cc1 | -1.606573 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | c1c(cc(c2c1c(c([nH]2)C(=O)O)CC(=O)O)Cl)Cl | 6 | 5.221849 | O=C(O)Cc1c(C(=O)O)[nH]c2c(Cl)cc(Cl)cc12 | -0.823271 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2cc3c(ncnc3s2)NCP(=O)(O)O | 9.2 | 5.036212 | Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1 | -0.942279 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O | 0.86 | 6.065502 | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1Cl | -0.282423 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | c1ccc2c(c1)ccc3c2n(c(c3)C(=O)O)CC(=O)O | 0.18 | 6.744728 | O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21 | 0.153014 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O | 1.5 | 5.823909 | Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl | -0.437303 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4cccc(c4)F)P(=O)(O)O | 1.1 | 5.958607 | Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1 | -0.350951 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O | 0.86 | 6.065502 | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1 | -0.282423 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | c1cc(c2c(c1Cl)c(c([nH]2)C(=O)O)CC(=O)O)Cl | 2 | 5.69897 | O=C(O)Cc1c(C(=O)O)[nH]c2c(Cl)ccc(Cl)c12 | -0.517399 |
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY | Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O | 3.7 | 5.431798 | Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl | -0.688677 |
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.