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 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)c1ccccc1SC1C(=O)CC(OC1=O)(c1ccccc1)c1ccccc1 | 0.049 | 7.309804 | CC(C)(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O | 0.515273 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1 | 0.003 | 8.522879 | CC(C)(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O | 1.292949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C)cc1SC1C(=O)CC(OC1=O)(c1ccccc1)c1ccccc1 | 0.038 | 7.420217 | Cc1ccc(C(C)C)c(SC2C(=O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1 | 0.586056 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C)cc1SC1C(=O)CC(CCc2ccccc2)(OC1=O)c1ccccc1 | 0.007 | 8.154902 | Cc1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 1.057047 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C(C)C)c(SC2C(=O)CC(OC2=O)(c2ccccc2)c2ccccc2)c1 | 0.119 | 6.924453 | CC(C)c1ccc(C(C)C)c(SC2C(=O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1 | 0.268232 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c1 | 0.014 | 7.853872 | CC(C)c1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 0.864063 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(OC2=O)(c2ccccc2)c2ccccc2)c1)C(C)(C)C | 0.012 | 7.920819 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c1)C(C)(C)C | 0.01 | 8 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 0.957743 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(c(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c1)C(C)(C)C | 0.047 | 7.327902 | CC(C)c1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 0.526875 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C)cc1SC1C(=O)C[C@](CCc2ccccc2)(OC1=O)c1ccccc1 | 0.006 | 8.221848 | Cc1ccc(C(C)C)c(SC2C(=O)C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 1.099965 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)c1ccc(C)cc1SC1C(=O)C[C@@](CCc2ccccc2)(OC1=O)c1ccccc1 | 0.13 | 6.886056 | Cc1ccc(C(C)C)c(SC2C(=O)C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c1 | 0.243617 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC2(CCc3ccccc23)OC(=O)C1SCc1ccccc1 | 11.8 | 4.928118 | O=C1CC2(CCc3ccccc32)OC(=O)C1SCc1ccccc1 | -1.011576 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC2(CCCc3ccccc23)OC(=O)C1SCc1ccccc1 | 2.3 | 5.638272 | O=C1CC2(CCCc3ccccc32)OC(=O)C1SCc1ccccc1 | -0.556311 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1CC2(CCCc3ccccc23)OC(=O)C1SCCc1ccccc1 | 1.3 | 5.886056 | O=C1CC2(CCCc3ccccc32)OC(=O)C1SCCc1ccccc1 | -0.397462 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CCCCC)CC(=O)C(SCc2ccccc2)C(=O)O1 | 0.327 | 6.485452 | CCCCCC1(CCCCC)CC(=O)C(SCc2ccccc2)C(=O)O1 | -0.013202 |
ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKYSEAVIAAAA | OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O | 0.21 | 6.677781 | O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | 0.110096 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.16 | 6.79588 | CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.185807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.28 | 6.552842 | CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.03 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)CCCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 1.6 | 5.79588 | CCC(c1cccc(NC(=O)CCCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | -0.455272 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.17 | 6.769551 | CCC(c1cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.168928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 3.6 | 5.443697 | CCC(c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | -0.681049 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)CCn2ccc3ccccc23)c1)c1c(O)c2ccccc2oc1=O | 0.11 | 6.958607 | CCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)c2ccccc2oc1=O | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O | 0.56 | 6.251812 | CCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O | -0.162984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccc(OC)cc2oc1=O | 0.17 | 6.769551 | CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccc(OC)cc2oc1=O | 0.168928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Oc1c(C(C2CC2)c2ccccc2)c(=O)oc2ccccc12 | 0.35 | 6.455932 | O=c1oc2ccccc2c(O)c1C(c1ccccc1)C1CC1 | -0.032127 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2ccccc2oc1=O | 0.086 | 7.065502 | CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3ccccc3oc2=O)C2CC2)c1 | 0.358656 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3ccccc3)c(=O)oc2c1 | 0.17 | 6.769551 | COc1ccc2c(O)c(C(c3ccccc3)C3CC3)c(=O)oc2c1 | 0.168928 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc2c(O)c(C(C3CC3)c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)c(=O)oc2c1 | 0.028 | 7.552842 | COc1ccc2c(O)c(C(c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)C3CC3)c(=O)oc2c1 | 0.671079 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)c1c(O)c2ccccc2oc1=O | 3.4 | 5.468521 | CCC(c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)c2ccccc2oc1=O | -0.665135 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(c1cccc(c1)C(=O)NCc1nc2ccccc2[nH]1)c1c(O)c2ccccc2oc1=O | 4.4 | 5.356547 | CCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)c2ccccc2oc1=O | -0.736919 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)[C@H](NC(=O)c1cccc(c1)C(CC)c1c(O)c2ccccc2oc1=O)C(=O)NCc1ccccn1 | 0.4 | 6.39794 | CCC(c1cccc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O | -0.069304 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2CC2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1 | 0.041 | 7.387216 | CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 | 0.5649 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NC(=O)Cc3ccncc3)c2)c(=O)o1 | 0.044 | 7.356547 | CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1 | 0.545239 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)c(=O)o1 | 0.015 | 7.823909 | CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 | 0.844854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NC(=O)[C@H](Cc3cn(cn3)S(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)c2)c(=O)o1 | 0.019 | 7.721246 | CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)OC(C)(C)C)c2)c(=O)o1 | 0.004 | 8.39794 | CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 | 1.212854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)c2ccccc2)c1)C(C)(C)C | 0.011 | 7.958607 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(c3ccccc3)OC2=O)c1 | 0.931207 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c1)C(C)(C)C | 0.0095 | 8.022276 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c1 | 0.972024 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.019 | 7.721246 | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.03 | 7.522879 | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.65187 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.0184 | 7.735182 | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.787974 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.0046 | 8.337242 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c1 | 1.173942 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CC2)c1)C(C)(C)C | 0.008 | 8.09691 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c1 | 1.01987 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCC2)c1)C(C)(C)C | 0.0072 | 8.142668 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c1 | 1.049204 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCCC2)c1)C(C)(C)C | 0.033 | 7.481486 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c1 | 0.625334 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(c(SC2C(=O)CC(CCc3ccc(O)cc3)OC2=O)c1)C(C)(C)C | 0.338 | 6.471083 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(O)cc3)OC2=O)c1 | -0.022413 |
MRDTRFPCLCGIAASTLLFATTPAIADEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTVTLAGYALAQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQLFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQAKVPLKR | OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O | 0.465 | 6.332547 | O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O | -0.111226 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(cc1CO)C(C)(C)C | 0.0043 | 8.366531 | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1CO | 1.192718 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0026 | 8.585027 | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 1.332791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0041 | 8.387217 | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 1.205979 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0059 | 8.229148 | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 1.104645 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0036 | 8.443698 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.242188 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0033 | 8.481486 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.266413 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CC2)c(cc1CO)C(C)(C)C | 0.001 | 9 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1CO | 1.598822 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCC2)c(cc1CO)C(C)(C)C | 0.0022 | 8.657578 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCC3)OC2=O)c(C(C)(C)C)cc1CO | 1.379302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCC2)c(cc1CO)C(C)(C)C | 0.0031 | 8.508638 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO | 1.28382 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCCC2)c(cc1CO)C(C)(C)C | 0.0025 | 8.60206 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO | 1.343711 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(cc1O)C(C)(C)C | 0.0065 | 8.187087 | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O | 1.07768 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1 | 0.00003 | 10.522879 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCCC2)c(cc1O)C(C)(C)C | 0.0029 | 8.537602 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1O | 1.302388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.00017 | 9.769551 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 2.092165 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(cc1OCCO)C(C)(C)C | 0.0068 | 8.167491 | Cc1cc(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1OCCO | 1.065118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCOCCOc1cc(c(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)cc1C)C(C)(C)C | 0.02 | 7.69897 | COCOCCOc1cc(C(C)(C)C)c(SC2C(=O)CC(C)(CCc3ccc(O)cc3)OC2=O)cc1C | 0.764759 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 0.006 | 8.221848 | CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 1.099965 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 0.0064 | 8.19382 | CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 1.081997 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 0.0029 | 8.537602 | CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 1.302388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 0.0028 | 8.552842 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OCCO | 1.312158 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CC2)c(cc1OCCO)C(C)(C)C | 0.0038 | 8.420217 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CC3)OC2=O)c(C(C)(C)C)cc1OCCO | 1.227135 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(OC2=O)C2CCCC2)c(cc1OCCO)C(C)(C)C | 0.0028 | 8.552842 | Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1OCCO | 1.312158 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(OC2=O)c2ccccc2)c(cc1CO)C(C)(C)C | 0.0031 | 8.508638 | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO | 1.28382 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0027 | 8.568636 | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.322284 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CC1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0029 | 8.537602 | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.302388 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(OC2=O)C2CCCCC2)c(cc1CO)C(C)(C)C | 0.0032 | 8.49485 | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C3CCCCC3)OC2=O)c(C(C)(C)C)cc1CO | 1.274981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)ccc2C(C)(C)C)C(=O)O1 | 0.0011 | 8.958608 | Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1 | 1.572286 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c(cc1CO)C(C)(C)C | 0.0065 | 8.187087 | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1CO | 1.07768 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.0022 | 8.657578 | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.379302 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1 | 0.0011 | 8.958608 | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O | 1.572286 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(OC2=O)c2ccccc2)c(cc1OCCO)C(C)(C)C | 0.0068 | 8.167491 | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1OCCO | 1.065118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1 | 0.0026 | 8.585027 | Cc1cc(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OCCO | 1.332791 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.00009 | 10.045757 | Cc1cc(SC2C(=O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 2.269235 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.031 | 7.508638 | Cc1cc(SC2C(=O)C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 0.642741 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.00011 | 9.958608 | Cc1cc(SC2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 2.213365 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@]1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.025 | 7.60206 | Cc1cc(SC2C(=O)C[C@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 0.702632 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.00009 | 10.045757 | Cc1cc(SC2C(=O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 2.269235 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)[C@@]1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.16 | 6.79588 | Cc1cc(SC2C(=O)C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 0.185807 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)C1(CCc2ccc(N)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 | 0.00043 | 9.366531 | Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO | 1.833797 |
MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK | CNC(=O)c1ccc2[C@H]3CCCN([C@H]3Cc2c1)C(=O)c1ccc2nc[nH]c2c1 | 0.712 | 6.14752 | CNC(=O)c1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2nc[nH]c2c1 | -0.229843 |
MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH | Cn1ncc2c(cccc12)-c1cccn2nc(Nc3ccc4CCNCCc4c3)nc12 | 1.03314 | 5.985841 | Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)cccc21 | -0.333492 |
MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH | CN(C)C(=O)N1CCc2ccc(Nc3nc4c(cccn4n3)-c3cc(Cl)ccc3OCC(F)F)cc2CC1 | 1.999 | 5.699187 | CN(C)C(=O)N1CCc2ccc(Nc3nc4c(-c5cc(Cl)ccc5OCC(F)F)cccn4n3)cc2CC1 | -0.51726 |
MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | Cn1ncc2c(cccc12)-c1cccn2nc(Nc3ccc4CCN(CCc4c3)C(=O)OC(C)(C)C)nc12 | 0.01654 | 7.781465 | Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21 | 0.817644 |
MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLAEDLCVQAAKASGILPVYHSLFALATEDLSCWFPPSHIFSVEDASTQVLLYRIRFYFPNWFGLEKCHRFGLRKDLASAILDLPVLEHLFAQHRSDLVSGRLPVGLSLKEQGECLSLAVLDLARMAREQAQRPGELLKTVSYKACLPPSLRDLIQGLSFVTRRRIRRTVRRALRRVAACQADRHSLMAKYIMDLERLDPAGAAETFHVGLPGALGGHDGLGLLRVAGDGGIAWTQGEQEVLQPFCDFPEIVDISIKQAPRVGPAGEHRLVTVTRTDNQILEAEFPGLPEALSFVALVDGYFRLTTDSQHFFCKEVAPPRLLEEVAEQCHGPITLDFAINKLKTGGSRPGSYVLRRSPQDFDSFLLTVCVQNPLGPDYKGCLIRRSPTGTFLLVGLSRPHSSLRELLATCWDGGLHVDGVAVTLTSCCIPRPKEKSNLIVVQRGHSPPTSSLVQPQSQYQLSQMTFHKIPADSLEWHENLGHGSFTKIYRGCRHEVVDGEARKTEVLLKVMDAKHKNCMESFLEAASLMSQVSYRHLVLLHGVCMAGDSTMVQEFVHLGAIDMYLRKRGHLVPASWKLQVVKQLAYALNYLEDKGLPHGNVSARKVLLAREGADGSPPFIKLSDPGVSPAVLSLEMLTDRIPWVAPECLREAQTLSLEADKWGFGATVWEVFSGVTMPISALDPAKKLQFYEDRQQLPAPKWTELALLIQQCMAYEPVQRPSFRAVIRDLNSLISSDYELLSDPTPGALAPRDGLWNGAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGCERDVPALCRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS | Cn1ncc2c(cccc12)-c1cccn2nc(Nc3ccc4CCN(CCc4c3)C(=O)OC(C)(C)C)nc12 | 0.2269 | 6.644166 | Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21 | 0.088546 |
MENQEKASIAGHMFDVVVIGGGISGLSAAKLLTEYGVSVLVLEARDRVGGRTYTIRNEHVDYVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRGAFPPVWNPIAYLDYNNLWRTIDNMGKEIPTDAPWEAQHADKWDKMTMKELIDKICWTKTARRFAYLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSVTNGGQERKFVGGSGQVSERIMDLLGDQVKLNHPVTHVDQSSDNIIIETLNHEHYECKYVINAIPPTLTAKIHFRPELPAERNQLIQRLPMGAVIKCMMYYKEAFWKKKDYCGCMIIEDEDAPISITLDDTKPDGSLPAIMGFILARKADRLAKLHKEIRKKKICELYAKVLGSQEALHPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIFFAGTETATKWSGYMEGAVEAGERAAREVLNGLGKVTEKDIWVQEPESKDVPAVEITHTFWERNLPSVSGLLKIIGFSTSVTALGFVLYKYKLLPRS | NC1CCC(CC1)N[C@H]1C[C@@H]1c1ccccc1 | 40 | 4.39794 | NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1 | -1.351462 |
MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH | Cn1ncc2c(cccc12)-c1cccn2nc(Nc3ccc4CCN(CCc4c3)C(=O)OC(C)(C)C)nc12 | 2.999 | 5.523024 | Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21 | -0.630195 |
MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDFPNIIDVSIKQANQEGSNESRVVTIHKQDGKNLEIELSSLREALSFVSLIDGYYRLTADAHHYLCKEVAPPAVLENIQSNCHGPISMDFAISKLKKAGNQTGLYVLRCSPKDFNKYFLTFAVERENVIEYKHCLITKNENEEYNLSGTKKNFSSLKDLLNCYQMETVRSDNIIFQFTKCCPPKPKDKSNLLVFRTNGVSDVPTSPTLQRPTHMNQMVFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKWAELANLINNCMDYEPDFRPSFRAIIRDLNSLFTPDYELLTENDMLPNMRIGALGFSGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | Cn1ncc2c(cccc12)-c1cccn2nc(Nc3ccc4CCN(CCc4c3)C(=O)OC(C)(C)C)nc12 | 0.01651 | 7.782253 | Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21 | 0.81815 |
MAAAYLDPNLNHTPNSSTKTHLGTGMERSPGAMERVLKVFHYFESNSEPTTWASIIRHGDATDVRGIIQKIVDSHKVKHVACYGFRLSHLRSEEVHWLHVDMGVSSVREKYELAHPPEEWKYELRIRYLPKGFLNQFTEDKPTLNFFYQQVKSDYMLEIADQVDQEIALKLGCLEIRRSYWEMRGNALEKKSNYEVLEKDVGLKRFFPKSLLDSVKAKTLRKLIQQTFRQFANLNREESILKFFEILSPVYRFDKECFKCALGSSWIISVELAIGPEEGISYLTDKGCNPTHLADFTQVQTIQYSNSEDKDRKGMLQLKIAGAPEPLTVTAPSLTIAENMADLIDGYCRLVNGTSQSFIIRPQKEGERALPSIPKLANSEKQGMRTHAVSVSETDDYAEIIDEEDTYTMPSTRDYEIQRERIELGRCIGEGQFGDVHQGIYMSPENPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQQEERMRMESRRQATVSWDSGGSDEAPPKPSRPGYPSPRSSEGFYPSPQHMVQTNHYQVSGYPGSHGITAMAGSIYPGQASLLDQTDSWNHRPQEIAMWQPNVEDSTVLDLRGIGQVLPTHLMEERLIRQQQEMEEDQRWLEKEERFLKPDVRLSRGSIDREDGSLQGPIGNQHIYQPVGKPDPAAPPKKPPRPGAPGHLGSLASLSSPADSYNEGVKLQPQEISPPPTANLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQTRPH | CS(=O)(=O)c1ccc(cc1)C(=C)n1nc(NC(=O)Nc2ccc(cc2)N2CCNCC2)nc1C=C | 9.999 | 5.000043 | C=Cc1nc(NC(=O)Nc2ccc(N3CCNCC3)cc2)nn1C(=C)c1ccc(S(C)(=O)=O)cc1 | -0.965466 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Oc1cc(oc(=O)c1CSc1ccccc1)-c1ccccc1 | 84.300003 | 4.074172 | O=c1oc(-c2ccccc2)cc(O)c1CSc1ccccc1 | -1.559022 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Oc1cc(oc(=O)c1C(Sc1ccccc1)c1ccccc1)-c1ccccc1 | 0.78 | 6.107905 | O=c1oc(-c2ccccc2)cc(O)c1C(Sc1ccccc1)c1ccccc1 | -0.255239 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Oc1cc(oc(=O)c1C(Sc1ccccc1)c1ccc2ccccc2c1)-c1ccccc1 | 7.82 | 5.106793 | O=c1oc(-c2ccccc2)cc(O)c1C(Sc1ccccc1)c1ccc2ccccc2c1 | -0.897031 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Oc1cc(oc(=O)c1C(Sc1ccccc1)C1CCCCC1)-c1ccccc1 | 2.44 | 5.61261 | O=c1oc(-c2ccccc2)cc(O)c1C(Sc1ccccc1)C1CCCCC1 | -0.572762 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CC(Sc1ccccc1)c1c(O)cc(oc1=O)-c1ccccc1 | 0.41 | 6.387216 | CC(C)CC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O | -0.076179 |
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.