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
|
|---|---|---|---|---|---|
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4 | 1.2 | 5.920819 | Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCC4)cc3)cc12 | -0.375176 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl | 0.41 | 6.387216 | O=C1N[C@@H](c2ccc(Cl)cc2)Nc2ccccc21 | -0.076179 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CC(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2 | 0.36 | 6.443697 | CC(C)c1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1 | -0.03997 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CC(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2 | 0.072 | 7.142667 | CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 | 0.408125 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CN1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl | 11 | 4.958607 | CN1c2ncccc2C(=O)N[C@H]1c1ccc(Cl)cc1Cl | -0.99203 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)O | 0.176 | 6.754488 | O=C(O)COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.159271 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F | 0.008 | 8.09691 | Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 1.01987 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O | 0.2 | 6.69897 | Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1 | 0.12368 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2 | 53 | 4.275724 | CC(C)(C)c1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1 | -1.429812 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)CS(=O)(=O)N | 0.056 | 7.251812 | NS(=O)(=O)Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.478095 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.009 | 8.045757 | COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.987077 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N | 0.073 | 7.136677 | Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.404285 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.038 | 7.420217 | CC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.586056 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.15 | 6.823909 | CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.203776 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.035 | 7.455932 | CSc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.608952 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)O | 0.102 | 6.9914 | O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12 | 0.311151 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)Br | 0.011 | 7.958607 | O=c1[nH]c(-c2ccc(Br)cc2)nc2ccccc12 | 0.931207 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S(=O)(=O)N | 0.012 | 7.920819 | NS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.906981 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG | COC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.023 | 7.638272 | COC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.725847 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.01 | 8 | CCN(CC)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.957743 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl | 0.34 | 6.468521 | N#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(-c2nnc(-c3ccncn3)n2-c2ccccc2Cl)cc1 | -0.024056 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N | 0.7 | 6.154902 | Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1 | -0.225111 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3 | 0.045 | 7.346787 | O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1 | 0.538982 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.016 | 7.79588 | CN(CCO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.826886 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)O | 0.65 | 6.187087 | O=c1[nH]c(-c2cccc(O)c2)nc2ccccc12 | -0.204478 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N | 0.28 | 6.552842 | Nc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1 | 0.03 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | COc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F | 0.087 | 7.060481 | COc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 | 0.355437 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1cc2c(c(c1)O)N=C(NC2=O)c3ccc(cc3)C(F)(F)F | 0.025 | 7.60206 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12 | 0.702632 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4 | 0.015 | 7.823909 | O=c1[nH]c(-c2ccc(N3CCCCC3)cc2)nc2ccccc12 | 0.844854 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C(F)(F)F | 0.133 | 6.876148 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12 | 0.237265 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4 | 2.15 | 5.667562 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1 | -0.537534 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)c4ccccn4 | 0.016 | 7.79588 | O=c1[nH]c(-c2ccc(-c3ccccn3)cc2)nc2ccccc12 | 0.826886 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC | 2.3 | 5.638272 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1 | -0.556311 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl | 0.66 | 6.180456 | CN(CCO)c1ccc(-c2nc3cc(Cl)ccc3c(=O)[nH]2)cc1 | -0.208728 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4 | 0.4 | 6.39794 | O=c1[nH]c(-c2ccc3n[nH]cc3c2)nc2ccccc12 | -0.069304 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | Cc1ccc(cc1)C2=Nc3c(cccc3OC)C(=O)N2 | 0.167 | 6.777284 | COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12 | 0.173885 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4 | 2.01 | 5.696804 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1 | -0.518788 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4 | 0.017 | 7.769551 | O=c1[nH]c(-c2ccc(N3CCOCC3)cc2)nc2ccccc12 | 0.810007 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | Cc1ccc(cc1)C2=Nc3c(cccc3O)C(=O)N2 | 0.044 | 7.356547 | Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1 | 0.545239 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)[N+](=O)[O-] | 0.14 | 6.853872 | O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12 | 0.222984 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC | 2.23 | 5.651695 | COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1 | -0.547706 |
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAM | CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | 0.035 | 7.455932 | CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 0.608952 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F | 0.00057 | 9.244125 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 | 1.755325 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNCC4)F | 0.18 | 6.744728 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(o3)CNCC4)nc12 | 0.153014 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4 | 0.132 | 6.879426 | NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 | 0.239367 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | COCCCN1Cc2cccc(c2C1=O)C(=O)N | 0.087 | 7.060481 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 0.355437 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNCC4)F | 0.064 | 7.19382 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CNCC4)nc12 | 0.440918 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1cc2n(c1)-c3ccc(cc3NC2=O)CN4CCCC4 | 0.005 | 8.30103 | O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12 | 1.150727 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl | 0.003 | 8.522879 | C[C@@H]1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O | 1.292949 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7c6[C@@H]5CNC7=O)F | 0.00192 | 8.716699 | O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | 1.417203 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F | 0.027 | 7.568636 | NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CCNC4)nc12 | 0.681205 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1cc2c(c(c1)C(=O)N)C(=O)N(C2)C3CCNCC3 | 0.033 | 7.481486 | NC(=O)c1cccc2c1C(=O)N(C1CCNCC1)C2 | 0.625334 |
MGSSHHHHHHSGLVPRGSHMKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT | c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N | 0.006 | 8.221848 | NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCCCN4)cc3F)[nH]c12 | 1.099965 |
NTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK | c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2 | 0.0053 | 8.275724 | O=c1[nH]c(N2CCC3(CC2)CNc2cccc(Cl)c23)nc2c1CCCC2 | 1.134504 |
NTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK | c1ccc2c(c1)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)C(=O)O2 | 0.0183 | 7.737549 | O=C1Oc2ccccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2 | 0.789491 |
NTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK | COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3 | 0.0194 | 7.712198 | COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 | 0.773239 |
NTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMK | c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F | 0.0106 | 7.974694 | O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2 | 0.94152 |
MHHHHHHSSGVDLGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNF | C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N | 0.0029 | 8.537602 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1 | 1.302388 |
MHHHHHHSSGVDLGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNF | c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F | 0.251 | 6.600326 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 0.060442 |
MHHHHHHSSGVDLGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNF | c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(F)F)C(=O)N)F | 1.389 | 5.857298 | NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2 | -0.415898 |
MHHHHHHSSGVDLGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNF | COCCCN1Cc2cccc(c2C1=O)C(=O)N | 0.125 | 6.90309 | COCCCN1Cc2cccc(C(N)=O)c2C1=O | 0.254537 |
SMGGSPAGQKCFSRTVLAPGVVLIVQQGDLARLPVDVVVNASNEDLKHYGGLAAALSKAAGPELQADCDQIVKREGRLLPGNATISKAGKLPYHHVIHAVGPRWSGYEAPRCVYLLRRAVQLSLCLAEKYKYRSIAIPAISSGVFGFPLGRCVETIVSAIKENFQFKKDGHCLKEIYLVDVSEKTVEAFAEAVKTVFKATLPDTAAPPGLPPAAAGPGKTSWEKGSLVSPGGLQMLLVKEGVQNAKTDVVVNSVPLDLVLSRGPLSKSLLEKAGPELQEELDTVGQGVAVSMGTVLKTSSWNLDCRYVLHVVAPEWRNGSTSSLKIMEDIIRECMEITESLSLKSIAFPAIGTGNLGFPKNIFAELIISEVFKFSSKNQLKTLQEVHFLLHPSDHENIQAFSDEFARRANGNLVS | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 6.4 | 5.19382 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.84124 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | C[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 | 0.89 | 6.05061 | C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 | -0.29197 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | CC1=NC2=C(CSCC2)C(=O)N1 | 2 | 5.69897 | Cc1nc2c(c(=O)[nH]1)CSCC2 | -0.517399 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | c1cc(cc(c1)N)C(=O)O | 2 | 5.69897 | Nc1cccc(C(=O)O)c1 | -0.517399 |
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH | C[C@@H](c1ccccn1)NC(=O)CCC2=Nc3ccccc3C(=O)N2 | 1.3 | 5.886056 | C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1 | -0.397462 |
SMDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | c1cc(cc(c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O)c3cccc(c3)C(=O)O)C(=O)N | 0.49 | 6.309804 | NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1 | -0.125806 |
SMDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | c1cc(cc(c1)Oc2ccc(cc2)C(=O)N)C(=O)N3CCC(CC3)c4ccc(cc4)F | 5.2 | 5.283997 | NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1 | -0.78343 |
SMDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | C[C@@H](Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3 | 0.76 | 6.119186 | C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1)c1ccccc1 | -0.248007 |
SMDMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4 | 0.61 | 6.21467 | c1ccc(C(OC2CCN(CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1 | -0.186794 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1ccc2c(c1)[nH]c(n2)N3CCN(CC3)C(=O)c4ccc(cc4)Cc5c(c6cccc(c6o5)C(=O)N)O | 0.018 | 7.744728 | NC(=O)c1cccc2c(O)c(Cc3ccc(C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)cc3)oc12 | 0.794093 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(c(c3)F)c4[nH]nnn4)O | 0.056 | 7.251812 | NC(=O)c1cccc2c(O)c(Cc3ccc(-c4nnn[nH]4)c(F)c3)oc12 | 0.478095 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)/C=C4/C(=O)c5cccc(c5O4)C(=O)N | 0.036 | 7.443697 | NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4ccccc4[nH]3)cc1)C2=O | 0.601109 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1cc2c(c(c1)C(=O)N)O/C(=Cc3ccc(cc3)C(=O)N4CCn5c(nnc5C6CC6)C4)/C2=O | 0.027 | 7.568636 | NC(=O)c1cccc2c1OC(=Cc1ccc(C(=O)N3CCn4c(nnc4C4CC4)C3)cc1)C2=O | 0.681205 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O | 0.055 | 7.259637 | NC(=O)c1cccc2c(O)c(Cc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3)oc12 | 0.483112 |
MGSSHHHHHHSSGLVPRGSHMTKSKLPKPVQDLIKMIFGSGSGSGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTS | c1cc(cc(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O | 5.87 | 5.231362 | NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -0.817173 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT | COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N | 0.006 | 8.221848 | COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1 | 1.099965 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT | c1cc2c(ccc3c2c(c1)C(=O)NC3=O)N | 0.18 | 6.744728 | Nc1ccc2c3c(cccc13)C(=O)NC2=O | 0.153014 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC | 0.016 | 7.79588 | COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1 | 0.826886 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4 | 0.018 | 7.744728 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3Cl)ccc12 | 0.794093 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O | 0.021 | 7.677781 | Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)O)cc3Cl)ccc12 | 0.751175 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F | 0.28 | 6.552842 | Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12 | 0.03 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)N | 0.039 | 7.408936 | Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12 | 0.578824 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | Cc1cc(nc2c1cccc2)O | 12 | 4.920819 | Cc1cc(O)nc2ccccc12 | -1.016255 |
SMNLERLAENTGEFQEVVRAFYDTLDAARSSIRVVRVERVSHPLLQQQYELYRERLLQRCERRPVEQVLYHGTTAPAVPDICAHGFNRSFCGRNATVYGKGVYFARRASLSVQDRYSPPNADGHKAVFVARVLTGDYGQGRRGLRAPPLRGPGHVLLRYDSAVDCICQPSIFVIFHDTQALPTHLITCEHV | C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N | 1.9 | 5.721246 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1 | -0.503118 |
MVANPPKPFEVHESGAYLHGTKAELKVGDRLVPGRESNFEAGRIMNHIYITQTLDAAVWGAELAAGEGRGRIFIVEPEGAIEDDPNVTDKKLPGNPTRSYRTREPVWIVGELTDWVGHPPEQLAAMRQGLEELRRKGLAVIYD | Cc1c(c2c3c4c1O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(/C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C)C)C)O)C)O)C)OC(=O)C)C)OC)C)O | 1,070 | 2.970616 | CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | -2.266489 |
MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITTIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI | COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)[C@H]4CCCO4 | 2.78 | 5.555955 | COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC | -0.609083 |
MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITTIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI | 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 | 2,800 | 2.552842 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | -2.534315 |
MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITTIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 286 | 3.543634 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.899139 |
MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITTIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 263 | 3.580044 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.875798 |
MSYYHHHHHHDYDIPTTENLYFQGAMGSEFMSWDSPAFSNDVIRKRHYRIGLNLFNKKPEKGVQYLIERGFVPDTPVGVAHFLLQRKGLSRQMIGEFLGNRQKQFNRDVLDCVVDEMDFSTMELDEALRKFQAHIRVQGEAQKVERLIEAFSQRYCICNPGVVRQFRNPDTIFILAFAIILLNTDMYSPNVKPERKMKLEDFIKNLRGVDDGEDIPREMLMGIYERIRKRELKTNEDHVSQVQKVEKLIVGKKPIGSLHPGLGCVLSLPHRRLVCYCRLFEVPDPNKPQKLGLHQREIFLFNDLLVVTKIFQKKKNSVTYSFRQSFSLYGMQVLLFENQYYPNGIRLTSSVPGADIKVLINFNAPNPQDRKKFTDDLRESIAEVQEMEKHRIESELEKQKGVVRP | Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@H](O2)C(F)(F)F | 3 | 5.522879 | Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@@H](C(F)(F)F)O2 | -0.630287 |
GHMFKCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | [H]/N=C(/N)NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4)CN | 1.32 | 5.879426 | [H]/N=C(/N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc(CN)cc2)cc2ccoc12)C(=O)O | -0.401712 |
VLDGPYQPTTFNPPVDYWMLLAPTAAGVVVEGTNNTDRWLATILVEPNVTSETRSYTLFGTQEQITIANASQTQWKFIDVVKTTQNGSYSQYGPLQSTPKLYAVMKHNGKIYTYNGETPNVTTKYYSTTNYDSVNMTAFCDFYIIPREEESTCTEYINNGL | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC)O | 330 | 3.481486 | CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1 | -1.938981 |
MSTSSLRRQMKNIVHNYSEAEIKVREATSNDPWGPSSSLMSEIADLTYNVVAFSEIMSMIWKRLNDHGKNWRHVYKAMTLMEYLIKTGSERVSQQCKENMYAVQTLKDFQYVDRDGKDQGVNVREKAKQLVALLRDEDRLREERAHALKTKEKLAQTA | [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 3.6 | 5.443697 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.681049 |
MSPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 260 | 3.585027 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.872603 |
MSPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 2,000 | 2.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.440636 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C | 0.052 | 7.283997 | C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O | 0.498728 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | CCN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F | 0.01 | 8 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O | 0.957743 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | CN1C=C(c2c(cc(s2)/C(=N/C3CCS(=O)(=O)CC3)/N)C1=O)c4cccc(c4)C(F)(F)F | 0.01 | 8 | Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O | 0.957743 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | c1cc2c(cc1C(=O)N)sc(n2)N | 23.4 | 4.630784 | NC(=O)c1ccc2nc(N)sc2c1 | -1.20219 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.