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 |
|---|---|---|---|---|---|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)N | 0.028 | 7.552842 | [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OC)CC2)c1 | 0.671079 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1[nH]c2ccc(cc2[n+]1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C | 0.018 | 7.744728 | CC(=N)N1CCC(Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | 0.794093 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | 278.959991 | 3.554458 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.8922 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C(=N)N)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N | 1.26 | 5.89963 | N=C(N)c1ccc(O[C@H]2CO[C@@H]3[C@H](Oc4ccc(C(=N)N)cc4)CO[C@H]23)cc1 | -0.38876 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)N | 0.067 | 7.173925 | [H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4c(C)nc5ccccc54)ccc3n2C)cc1 | 0.428164 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CS(=O)(=O)c1ccc(cc1)C(=N)N | 1,800 | 2.744728 | CS(=O)(=O)c1ccc(C(=N)N)cc1 | -2.411301 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O | 3.6 | 5.443697 | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1 | -0.681049 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | 97.790001 | 4.009706 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.600351 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N | 0.05 | 7.30103 | Cc1cc(Br)c([O-])c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 0.509648 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CCCCN | 100 | 4 | NCCCCc1ccccc1 | -1.606573 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)N | 0.69 | 6.161151 | [H]/N=C(\N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | -0.221105 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 68 | 4.167491 | [H]/N=C(/N)c1ccccc1 | -1.499198 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5 | 1.507 | 5.821887 | C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)cc1 | -0.4386 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-] | 3.4 | 5.468521 | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3[O-])nc2c1 | -0.665135 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)CC[NH3+] | 0.15 | 6.823909 | NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3[O-])nc2c1 | 0.203776 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[C@@H](C(=O)O)NCc1cc(ccc1O)C(=N)N | 1.8 | 5.744728 | C[C@H](NCc1cc(C(=N)N)ccc1O)C(=O)O | -0.488065 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N | 13 | 4.886056 | N=C(N)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 | -1.038541 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCC3)C(=N)N | 0.3 | 6.522879 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCC2)cc1 | 0.010792 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CCCCN | 36,000 | 1.443697 | NCCCCc1ccccc1 | -3.245364 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CC[NH3+] | 11,000 | 1.958607 | [NH3+]CCc1ccccc1 | -2.915267 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1cccc(c1)C[C@@H](C(=O)N2CCCC[C@@H]2C(=O)O)NS(=O)(=O)c3ccc4ccccc4c3)/N | 0.264 | 6.578396 | [H]/N=C(/N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1 | 0.046383 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N | 0.23 | 6.638272 | NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl | 0.084768 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)N | 0.239 | 6.621602 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCC2)cc1 | 0.074081 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2cc(sc2nc1)C(=[NH2+])N | 80 | 4.09691 | NC(=[NH2+])c1cc2cccnc2s1 | -1.544446 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1cccc(c1)C(=O)N[C@H](c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)/N | 0.016 | 7.79588 | [H]/N=C(/N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1 | 0.826886 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N | 0.12 | 6.920819 | CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] | 0.265902 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | 18.450001 | 4.734004 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.136019 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)N | 1.2 | 5.920819 | [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)N2CCCCC2)c1 | -0.375176 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[C@@H](C(=O)O)NCc1cc(ccc1O)C(=N)N | 2.8 | 5.552842 | C[C@H](NCc1cc(C(=N)N)ccc1O)C(=O)O | -0.611079 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)[NH3+] | 48,500 | 1.314258 | [NH3+]c1ccccc1 | -3.328345 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)C(=[NH2+])N | 20.700001 | 4.68403 | NC(=[NH2+])c1ccccc1 | -1.168056 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N | 0.068 | 7.167491 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])cc2c1 | 0.424039 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N | 0.036 | 7.443697 | [H]/N=C(/C)N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | 0.601109 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-] | 0.78 | 6.107905 | COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1[O-] | -0.255239 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCNCC2)NS(=O)(=O)c3ccc4ccccc4c3)N | 0.125 | 6.90309 | [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1 | 0.254537 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)F | 0.44 | 6.356547 | CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] | -0.09584 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN | 0.069 | 7.161151 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1 | 0.419974 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)Cl | 0.81 | 6.091515 | NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2cc1Cl | -0.265747 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 18.4 | 4.735182 | [H]/N=C(/N)c1ccccc1 | -1.135263 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(cc(c1)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4ccc(cc4)C(=N)N)C(=N)N | 0.22 | 6.657578 | N=C(N)c1ccc(O[C@@H]2CO[C@@H]3[C@@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1 | 0.097144 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F | 0.17 | 6.769551 | Cn1ccnc1-c1cccc(Oc2[nH+]c(Oc3cc(C(=N)N)ccc3O)c(F)c(N3CCC[C@@H](C(=O)O)C3)c2F)c1 | 0.168928 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(cc(c1)Oc2cc(cc(n2)Oc3cc(ccc3O)C(=N)N)C(=O)O)c4[nH]ccn4 | 1.4 | 5.853872 | N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1 | -0.418095 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CN | 321 | 3.493495 | NCc1ccccc1 | -1.931282 |
MISLVFVLLIGAAFATEDDKIVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | c1ccc(cc1)CN | 144 | 3.841638 | NCc1ccccc1 | -1.708096 |
MISLVFVLLIGAAFATEDDKIVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | c1ccc(cc1)CCCN | 3,412.969238 | 2.466868 | NCCCc1ccccc1 | -2.589432 |
MISLVFVLLIGAAFATEDDKIVGGYECKPYSQPHQVSLNSGYHFCGGSLVNENWVVSAAHCYKSRVEVRLGEHNIKVTEGSEQFISSSRVIRHPNYSSYNIDNDIMLIKLSKPATLNTYVQPVALPTSCAPAGTMCTVSGWGNTMSSTADSNKLQCLNIPILSYSDCNNSYPGMITNAMFCAGYLEGGKDSCQGDSGGPVVCNGELQGVVSWGYGCAEPGNPGVYAKVCIFNDWLTSTMASY | c1ccc(cc1)CC[NH3+] | 4,115.226563 | 2.385606 | [NH3+]CCc1ccccc1 | -2.641526 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPGVYTKVCNYVDWIQDTIAAN | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5 | 4.45 | 5.35164 | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | -0.740065 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPGVYTKVCNYVDWIQDTIAAN | [H]/N=C(c1ccccc1)/N | 143 | 3.844664 | [H]/N=C(/N)c1ccccc1 | -1.706155 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPGVYTKVCNYVDWIQDTIAAN | [H]/N=C(c1ccccc1)/N | 32.200001 | 4.492144 | [H]/N=C(/N)c1ccccc1 | -1.29107 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPGVYTKVCNYVDWIQDTIAAN | [H]/N=C(c1ccccc1)/N | 15,000 | 1.823909 | [H]/N=C(/N)c1ccccc1 | -3.001619 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPGVYTKVCNYVDWIQDTIAAN | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5 | 6.05 | 5.218245 | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | -0.825582 |
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARVSTISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTIAANS | c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N | 3.66 | 5.436519 | N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 | -0.685651 |
IVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAHCYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARVSTISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSMFCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTIAANS | [H]/N=C(c1ccccc1)/N | 22 | 4.657578 | [H]/N=C(/N)c1ccccc1 | -1.185014 |
VVGGTRAAQGEFPFMVRLSMGCGGALYAQDIVLTAAHCVSGSGNNTSITATGGVVDLQSSSAVKVRSTKVLQAPGYNGTGKDWALIKLAQPINQPTLKIATTTAYNQGTFTVAGWGANREGGSQQRYLLKANVPFVSDAACRSAYGNELVANEEICAGYPDTGGVDPCQGDSGGPMFRKDNADEWIQVGIVSWGYGCARPGYPGVYTEVSTFASAIASAARTL | [H]/N=C(c1ccccc1)/N | 16.4 | 4.785156 | [H]/N=C(/N)c1ccccc1 | -1.103226 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N)Sc5ccccc5CO | 0.3 | 6.522879 | Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2n1 | 0.010792 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | Cn1cnc2c1nc(nc2O)N | 28 | 4.552842 | Cn1cnc2c(O)nc(N)nc21 | -1.252157 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O | 1.5 | 5.823909 | Nc1nc(O)c2nn(-c3cccc(C(=O)O)c3)nc2n1 | -0.437303 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | c1ccc(cc1)c2c(c(nc(n2)N)O)Br | 38 | 4.420217 | Nc1nc(O)c(Br)c(-c2ccccc2)n1 | -1.337181 |
MQDTIFLKGMRFYGYHGALSAENEIGQIFKVDVTLKVDLSEAGRTDNVIDTVHYGEVFEEVKSIMEGKAVNLLEHLAERIANRINSQYNRVMETKVRITKENPPIPGHYDGVGIEIVRENK | CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C | 50 | 4.30103 | Cn1c(=O)c2nc(N)[nH]c2n(C)c1=O | -1.413589 |
HHHHHHSQDPMNALTTIDFNQHVIVRLPSKNYKIVELKPNTSVSLGKFGAFEVNDIIGYPFGLTFEIYYDGEEVSSDENRDSKPKNKIPIGKVRLLSQEIKDVNNDKDDGQSEPPLSIKEKSVSLELSSIDSSATNQNLVNMGSKAQELTVEEIEKMKQESLSSKEIIDKIIKSHKSFHNKTVYSQEKYVNRKKQKFAKYFTVEYLSSSNLLQFLIDKGDIQRVLDMSQESMGMLLNLANIQSEGNYLCMDETGGLLVYFLLERMFGGDNESKSKGKVIVIHENEHANLDLLKFANYSEKFIKEHVHTISLLDFFEPPTL... | C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | 44.330002 | 4.353302 | C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.380078 |
GSHMALLVEKTTSGREYKVKDMSQADFGRLEIELAEVEMPGLMASRSEFGPSQPFKGAKITGSLHMTIQTAVLIETLTALGAEVRWCSCNIFSTQDHAAAAIARDSAAVFAWKGETLQEYWWCTERALDWGPGGGPDLIVDDGGDTTLLIHEGVKAEEIYEKSGQFPDPDSTDNAEFKIVLSIIKEGLKTDPKRYHKMKDRVVGVSEETTTGVKRLYQMQANGTLLFPAINVNDSVTKSKFDNLYGCRHSLPDGLMRATDVMIAGKVAVVAGYGDVGKGCAAALKQAGARVIVTEIDPICALQATMEGLQVLTLEDVVSE... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 67 | 4.173925 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.495073 |
GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 1.2 | 5.920819 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.375176 |
MTGNLVTKNSLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFD... | c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H](C(=O)[C@H]3O)CO)N | 0.2 | 6.69897 | Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)C(=O)[C@H]1O | 0.12368 |
MTGNLVTKNSLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFD... | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)F)N | 66 | 4.180456 | Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.490886 |
MTGNLVTKNSLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFD... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 500 | 3.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -2.054668 |
MTGNLVTKNSLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFD... | c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 20 | 4.69897 | Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.158478 |
GSHMSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVE... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O)N | 0.48 | 6.318759 | Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CO)C(=O)[C@H]1O | -0.120065 |
GSHMSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVE... | Cc1cc(cc(n1)[C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)OC | 8 | 5.09691 | COc1cccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4nonc4N)C3)c2)c1 | -0.903367 |
MKRIGVLTSGGASPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI | C=C(C(=O)O)OP(=O)(O)O | 0.45 | 6.346787 | C=C(OP(=O)(O)O)C(=O)O | -0.102097 |
MKRIGVLTSGGASPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI | C=C(C(=O)O)OP(=O)(O)O | 2.1 | 5.677781 | C=C(OP(=O)(O)O)C(=O)O | -0.530983 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O | 32 | 4.49485 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.289335 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O | 53 | 4.275724 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.429812 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 2,680 | 2.571865 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -2.52212 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 580 | 3.236572 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -2.09599 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)F)O)O | 245 | 3.610834 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.856059 |
ESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 2,690 | 2.570248 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -2.523157 |
MGYVGIKIRLTDVAPQAQELFKKESLDVKENKVYLVAATLRPETMYGQTCCFVSPKIDYGVFDAGNGDYFITTERAFKNMSFQNLTPKRGYYKPLFTINGKTLIGSRIDAPYAVNKNLRVLPMETVLATKGTGVVTCVPSDSPDDFVTTRDLANKPEYYGIEKDWVQTDIVPIVHTEKYGDKCAEFLVNDLKIQSPKDSVQLANAKELAYKEGFYNGTMLIGKYKGDKVEDAKPKVKQDLIDEGLAFVYNEPELEHHHHHH | [B@@-]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O | 38 | 4.420217 | CCNc1cc2c(cc1F)CO[B@-]21O[C@@H]2[C@@H](COP(=O)(O)O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O1 | -1.337181 |
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cc(cc5)Br)O | 0.022 | 7.657578 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12 | 0.738223 |
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c5c4cccc5)O | 0.34 | 6.468521 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1c[nH]c2ccccc12 | -0.024056 |
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR | CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O | 0.048 | 7.318759 | CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12 | 0.521013 |
MASKVYDPEQRKRMITGPQWWARCKQMNVLDSFINYYDSEKHAENAVIFLHGNATSSYLWRHVVPHIEPVARCIIPDLIGMGKSGKSGNGSYRLLDHYKYLTAWFELLNLPKKIIFVGHDWGAALAFHYAYEHQDRIKAIVHMESVVDVIESWDEWPDIEEDIALIKSEEGEKMVLENNFFVETVLPSKIMRKLEPEEFAAYLEPFKEKGEVRRPTLSWPREIPLVKGGKPDVVQIVRNYNAYLRASDDLPKLFIESDPGFFSNAIVEGAKKFPNTEFVKVKGLHFLQEDAPDEMGKYIKSFVERVLKNEQVDHHHHHH | c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O | 0.02 | 7.69897 | O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1 | 0.764759 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 7.2 | 5.142667 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -0.874033 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 115 | 3.939302 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -1.645485 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 31 | 4.508638 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -1.280496 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 340 | 3.468521 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -1.947293 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 160 | 3.79588 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -1.73743 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 43 | 4.366531 | CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 | -1.371597 |
GSHMTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYD... | CC1(C[C@H]2C[C@H]([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C | 170 | 3.769551 | CC1(C)C[C@H]2C[C@@H](C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@@]32C1 | -1.754309 |
STAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGAL... | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(O)[O-])O)O)O)OP(=O)(O)O | 1,200 | 2.920819 | O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)([O-])O)[C@H](O)[C@@H](O)[C@@H]1O | -2.298413 |
MRGSFANDATFEIKKCDLHRLEEGPPVTTVLTREDGLKYYRMMQTVRRMELKADQLYKQKIIRGFCHLCDGQEACCVGLEAGINPTDHLITAYRAHGFTFTRGLSVREILAELTGRKGGCAKGKGGSMHMYAKNFYGGNGIVGAQVPLGAGIALACKYNGKDEVCLTLYGDGAANQGQIFEAYNMAALWKLPCIFICENNRYGMGTSVERAAASTDYYKRGDFIPGLRVDGMDILCVREATRFAAAYCRSGKGPILMELQTYRYHGHEMSDPGVSYRTREEIQEVRSKSDPIMLLKDRMVNSNLASVEELKEIDVEVRKE... | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O | 0.92 | 6.036212 | Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1 | -0.3012 |
SERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDG... | Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C | 0.003 | 8.522879 | Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O)c(N)n1 | 1.292949 |
SERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDG... | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] | 5.97 | 5.224026 | Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)O[P@@](=O)([O-])O)c2C)c(N)n1 | -0.821876 |
SERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDG... | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] | 1.75 | 5.756962 | Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)O[P@@](=O)([O-])O)c2C)c(N)n1 | -0.480222 |
SERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDG... | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] | 2.39 | 5.621602 | Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)O[P@@](=O)([O-])O)c2C)c(N)n1 | -0.566998 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | CC(C)(C)c1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O | 0.0027 | 8.568636 | CC(C)(C)c1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 | 1.322284 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O | 14 | 4.853872 | O[C@@H]1C[S@+]2CCCC[C@H]2[C@@H]1O | -1.059173 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O)O | 70 | 4.154902 | OC[C@H]1N/C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O | -1.507268 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | CC(C)(C)c1ccc(cc1)CC[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O | 0.25 | 6.60206 | CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1 | 0.061553 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N | 0.036 | 7.443697 | CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O | 0.601109 |
RSSHHHHHHGEFDDPIRPPLKVARSPRPGQCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVD... | C1[C@H]([C@@H]([C@H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)CO)O)O | 300 | 3.522879 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO | -1.912445 |
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.