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 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00044 | 9.356547 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.827397 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0038 | 8.420217 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.227135 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00051 | 9.29243 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.786292 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00053 | 9.275724 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)N1CCOCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.775583 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)[n+]1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00056 | 9.251812 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)[n+]1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.760253 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.000615 | 9.211124 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.734169 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.000655 | 9.183759 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.716625 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0004 | 9.39794 | Cc1ncccc1C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 | 1.853933 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(C)nc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | Cc1ccc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)cn1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0008 | 9.09691 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ncccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.660949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(N)nc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(N)nc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(=O)[nH]c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00045 | 9.346787 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(=O)[nH]c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.82114 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00029 | 9.537602 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.943467 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00026 | 9.585027 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.97387 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00042 | 9.376751 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.840349 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.000205 | 9.688246 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)OCc1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 2.040042 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.000605 | 9.218245 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccc1O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.738734 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccc(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0004 | 9.39794 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1cccc(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.853933 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)cc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.0005 | 9.30103 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)cc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.791806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(c(O)c1)N(=O)=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00033 | 9.481486 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.907492 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)c(c1)N(=O)=O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 0.00052 | 9.283997 | CC(C)CN(C(CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | 1.780886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1cc(ccc1O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1 | 0.000475 | 9.323306 | COc1cc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O | 1.806087 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C=O | 4 | 5.39794 | O=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 | -0.710383 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CC(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 6.4 | 5.19382 | CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | -0.84124 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CCC(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 1.8 | 5.744728 | CCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | -0.488065 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CCCC(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.8 | 6.09691 | CCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | -0.262288 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CC(C)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.7 | 6.154902 | CC(C)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | -0.225111 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.6 | 6.221849 | CC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | -0.182192 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)Cc1ccccc1)C=O | 4.4 | 5.356547 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)Cc1ccccc1 | -0.736919 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C1CCCC1)C=O | 1.3 | 5.886056 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C1CCCC1 | -0.397462 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1)C=O | 0.1 | 7 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1 | 0.316664 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1F)C=O | 0.1 | 7 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1F | 0.316664 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1cccc(F)c1)C=O | 0.2 | 6.69897 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccc(F)c1 | 0.12368 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccc(F)cc1)C=O | 0.2 | 6.69897 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccc(F)cc1 | 0.12368 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1Cl)C=O | 0.2 | 6.69897 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1Cl | 0.12368 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1cccc(Cl)c1)C=O | 0.07 | 7.154902 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccc(Cl)c1 | 0.415968 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccc(Cl)cc1)C=O | 0.2 | 6.69897 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1 | 0.12368 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Cc1ccccc1C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.2 | 6.69897 | Cc1ccccc1C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O | 0.12368 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Cc1cccc(c1)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.1 | 7 | Cc1cccc(C(CCCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)N[C@H](C=O)CC(=O)O)c1 | 0.316664 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Cc1ccc(cc1)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.6 | 6.221849 | Cc1ccc(C(CCCCNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)C(=O)N[C@H](C=O)CC(=O)O)cc1 | -0.182192 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1cccs1)C=O | 0.07 | 7.154902 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1cccs1 | 0.415968 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccsc1)C=O | 0.1 | 7 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccsc1 | 0.316664 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccccc1)c1ccccc1)C=O | 5.8 | 5.236572 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccccc1)c1ccccc1 | -0.813833 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1)C=O | 2 | 5.69897 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1 | -0.517399 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1cccc(c1)C(O)=O)c1ccccc1)C=O | 6.8 | 5.167491 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(C(=O)O)c1)c1ccccc1 | -0.858119 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1cccc(c1)-c1nnn[nH]1)c1ccccc1)C=O | 1.4 | 5.853872 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nnn[nH]2)c1)c1ccccc1 | -0.418095 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1cccc(c1)-c1nc(=O)s[nH]1)c1ccccc1)C=O | 0.5 | 6.30103 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nc(=O)s[nH]2)c1)c1ccccc1 | -0.131431 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1cccc(c1)-c1nc(=O)o[nH]1)c1ccccc1)C=O | 0.1 | 7 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(-c2nc(=O)o[nH]2)c1)c1ccccc1 | 0.316664 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Cn1c(noc1=O)-c1cccc(c1)S(=O)(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1ccccc1 | 1.8 | 5.744728 | Cn1c(-c2cccc(S(=O)(=O)NCCCCC(C(=O)N[C@H](C=O)CC(=O)O)c3ccccc3)c2)noc1=O | -0.488065 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1)C=O | 0.4 | 6.39794 | O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1 | -0.069304 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CSCC(=O)[C@H](CC(O)=O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1 | 0.6 | 6.221849 | CSCC(=O)[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1 | -0.182192 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1)C(=O)CSCc1ccccc1Cl | 0.3 | 6.522879 | O=C(O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1)C(=O)CSCc1ccccc1Cl | 0.010792 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1)C(=O)c1ncc(o1)-c1c(Cl)cccc1Cl | 3.3 | 5.481486 | O=C(O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1 | -0.656823 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | COc1cccc2nc(oc12)C(=O)[C@H](CC(O)=O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(c1)C(O)=O)c1ccccc1 | 1 | 6 | COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)c3ccccc3)oc12 | -0.324415 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O | 4 | 5.39794 | O=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1 | -0.710383 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1 | 0.3 | 6.522879 | CCCC(C(=O)N[C@H](C=O)CC(=O)O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1 | 0.010792 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)C[C@H](NC(=O)C(c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)c1ccccc1)C=O | 0.3 | 6.522879 | O=C[C@H](CC(=O)O)NC(=O)C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1 | 0.010792 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1 | 4.3 | 5.366531 | FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1 | -0.730518 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CCOC(=O)c1csc(n1)C1COc2ccccc2O1 | 40 | 4.39794 | CCOC(=O)c1csc(C2COc3ccccc3O2)n1 | -1.351462 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1 | 133 | 3.876148 | O=C(NCc1ccco1)c1csc(C2COc3ccccc3O2)n1 | -1.685971 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1 | 40 | 4.39794 | O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1 | -1.351462 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1 | 55 | 4.259637 | O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1 | -1.440125 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | OC(=O)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | O=C(O)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1 | 129 | 3.88941 | CN(C)C(=O)c1csc(C2COc3ccccc3O2)n1 | -1.677469 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1 | 74 | 4.130768 | O=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1 | -1.52274 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1 | 82 | 4.086186 | CCOC(=O)c1sc(C2COc3ccccc3O2)nc1C | -1.551321 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1 | 150 | 3.823909 | O=C(c1csc(C2COc3ccccc3O2)n1)N1CCOCC1 | -1.719461 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Cc1nc(sc1C(O)=O)C1COc2ccccc2O1 | 128 | 3.89279 | Cc1nc(C2COc3ccccc3O2)sc1C(=O)O | -1.675303 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1 | 6.2 | 5.207608 | FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1 | -0.832401 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | CCOC(=O)c1csc(n1)C1COc2ccccc2O1 | 46 | 4.337242 | CCOC(=O)c1csc(C2COc3ccccc3O2)n1 | -1.390374 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | O=C(NCc1ccco1)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | OC(=O)c1csc(n1)C1COc2ccccc2O1 | 170 | 3.769551 | O=C(O)c1csc(C2COc3ccccc3O2)n1 | -1.754309 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | CN(C)C(=O)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1 | 200 | 3.69897 | O=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1 | 200 | 3.69897 | CCOC(=O)c1sc(C2COc3ccccc3O2)nc1C | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1 | 200 | 3.69897 | O=C(c1csc(C2COc3ccccc3O2)n1)N1CCOCC1 | -1.799557 |
MADDQGCIEEQGVEDSANEDSVDAKPDRSSFVPSLFSKKKKNVTMRSIKTTRDRVPTYQYNMNFEKLGKCIIINNKNFDKVTGMGVRNGTDKDAEALFKCFRSLGFDVIVYNDCSCAKMQDLLKKASEEDHTNAACFACILLSHGEENVIYGKDGVTPIKDLTAHFRGDRCKTLLEKPKLFFIQACRGTELDDGIQADSGPINDTDANPRYKIPVEADFLFAYSTVPGYYSWRSPGRGSWFVQALCSILEEHGKDLEIMQILTRVNDRVARHFESQSDDPHFHEKKQIPCVVSMLTKELYFSQ | Cc1nc(sc1C(O)=O)C1COc2ccccc2O1 | 200 | 3.69897 | Cc1nc(C2COc3ccccc3O2)sc1C(=O)O | -1.799557 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1 | 2.7 | 5.568636 | FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1 | -0.600953 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | CCOC(=O)c1csc(n1)C1COc2ccccc2O1 | 30 | 4.522879 | CCOC(=O)c1csc(C2COc3ccccc3O2)n1 | -1.271366 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1 | 60 | 4.221849 | O=C(NCc1ccco1)c1csc(C2COc3ccccc3O2)n1 | -1.46435 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1 | 60 | 4.221849 | O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1 | -1.46435 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1 | 62 | 4.207608 | O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1 | -1.47348 |
MDFSRNLYDIGEQLDSEDLASLKFLSLDYIPQRKQEPIKDALMLFQRLQEKRMLEESNLSFLKELLFRINRLDLLITYLNTRKEEMERELQTPGRAQISAYRVMLYQISEEVSRSELRSFKFLLQEEISKCKLDDDMNLLDIFIEMEKRVILGEGKLDILKRVCAQINKSLLKIINDYEEFSKERSSSLEGSPDEFSNGEELCGVMTISDSPREQDSESQTLDKVYQMKSKPRGYCLIINNHNFAKAREKVPKLHSIRDRNGTHLDAGALTTTFEELHFEIKPHDDCTVEQIYEILKIYQLMDHSNMDCFICCILSHGDKGIIYGTDGQEAPIYELTSQFTGLKCPSLAGKPKVFFIQACQGDNYQKGIPVETDSEEQPYLEMDLSSPQTRYIPDEADFLLGMATVNNCVSYRNPAEGTWYIQSLCQSLRERCPRGDDILTILTEVNYEVSNKDDKKNMGKQMPQPTFTLRKKLVFPSD | OC(=O)c1csc(n1)C1COc2ccccc2O1 | 75 | 4.124939 | O=C(O)c1csc(C2COc3ccccc3O2)n1 | -1.526477 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O | 0.021 | 7.677781 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C | 0.751175 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C1NC(=O)c2ccccc2C1=O | 0.149 | 6.826814 | O=C1NC(=O)c2ccccc2C1=O | 0.205638 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | CN1C(=O)C(=O)c2ccccc2C1=O | 0.255 | 6.59346 | CN1C(=O)C(=O)c2ccccc2C1=O | 0.05604 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | C=CCN1C(=O)C(=O)c2ccccc2C1=O | 0.261 | 6.58336 | C=CCN1C(=O)C(=O)c2ccccc2C1=O | 0.049564 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C1N(Cc2ccccc2)C(=O)c2ccccc2C1=O | 0.331 | 6.480172 | O=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 | -0.016587 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C1N(CCc2ccccc2)C(=O)c2ccccc2C1=O | 0.544 | 6.264401 | O=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21 | -0.154913 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1 | 4.63 | 5.334419 | COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1 | -0.751105 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Fc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1 | 0.63 | 6.200659 | O=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21 | -0.195776 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccccc1 | 0.11 | 6.958607 | O=C1NC(=O)c2cccc(NC(=O)c3ccccc3)c2C1=O | 0.290128 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | COc1ccccc1C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12 | 0.096 | 7.017729 | COc1ccccc1C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O | 0.328029 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | O=C(Nc1cccc2C(=O)NC(=O)C(=O)c12)c1ccc(cc1)N(=O)=O | 0.124 | 6.906579 | O=C1NC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C1=O | 0.256773 |
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH | Clc1ccccc1C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12 | 0.15 | 6.823909 | O=C1NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2C1=O | 0.203776 |
Subsets and Splits
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