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 |
|---|---|---|---|---|---|
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCCC(O)=O | 0.0057 | 8.244125 | COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C | 1.114246 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(cc1Cc1cnc2nc(N)nc(N)c2c1C)C#CCCCCC(O)=O | 0.004 | 8.39794 | COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C | 1.212854 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(C#CCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.055 | 7.259637 | COc1ccc(C#CCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.483112 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.024 | 7.619789 | COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.713997 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(ccc34)C#CCC(O)=O)cnc2n1 | 0.74 | 6.130768 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(C#CCC(=O)O)ccc43)cnc2n1 | -0.240582 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(ccc34)C#CCCC(O)=O)cnc2n1 | 0.56 | 6.251812 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(C#CCCC(=O)O)ccc43)cnc2n1 | -0.162984 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(ccc34)C#CCCCC(O)=O)cnc2n1 | 1.3 | 5.886056 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(C#CCCCC(=O)O)ccc43)cnc2n1 | -0.397462 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(O)=O)c1Br | 0.63 | 6.200659 | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br | -0.195776 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.0042 | 8.376751 | CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 1.19927 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.014 | 7.853872 | CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.864063 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.021 | 7.677781 | CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.751175 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.17 | 6.769551 | COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.168928 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C | 0.093 | 7.031517 | CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C | 0.336869 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C | 0.005 | 8.30103 | COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C | 1.150727 |
MVRPLNCIVAVSQNMGIGKNGDLPWPLLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPQGAHFLAKSLDDALKLIEQPELASKVDMVWVVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLEKYKLLPEYPGVLSEIQEEKGIKYKFEVYEKKD | COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.004 | 8.39794 | COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 1.212854 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12 | 0.016 | 7.79588 | Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 | 0.826886 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12 | 0.002 | 8.69897 | CCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 | 1.405838 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 0.15 | 6.823909 | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 0.203776 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 0.15 | 6.823909 | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 0.203776 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(cc2)[N+]([O-])=O)[nH]c2nc(N)nc(N)c12 | 0.09 | 7.045757 | CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12 | 0.345998 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 0.14 | 6.853872 | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 0.222984 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 0.16 | 6.79588 | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 0.185807 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 0.28 | 6.552842 | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 0.03 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 0.14 | 6.853872 | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 0.222984 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | 0.32 | 6.49485 | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | -0.007177 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | 0.87 | 6.060481 | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | -0.285642 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | 0.32 | 6.49485 | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | -0.007177 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 0.17 | 6.769551 | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 0.168928 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | 0.16 | 6.79588 | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | 0.185807 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | 3.2 | 5.49485 | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | -0.648256 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O | 0.0066 | 8.180456 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1.073429 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0.02 | 7.69897 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0.764759 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | Cc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12 | 0.2 | 6.69897 | Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 | 0.12368 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2nc(N)nc(N)c12 | 0.067 | 7.173925 | CCc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12 | 0.428164 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 2.9 | 5.537602 | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | -0.620849 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 6 | 5.221849 | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -0.823271 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(cc2)[N+]([O-])=O)[nH]c2nc(N)nc(N)c12 | 5.8 | 5.236572 | CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12 | -0.813833 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 2.7 | 5.568636 | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | -0.600953 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 31 | 4.508638 | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -1.280496 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | 31 | 4.508638 | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | -1.280496 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 2.8 | 5.552842 | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | -0.611079 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 1.4 | 5.853872 | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | -0.418095 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | 28 | 4.552842 | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | -1.252157 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | 2.9 | 5.537602 | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | -0.620849 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | 5.8 | 5.236572 | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | -0.813833 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | 32 | 4.49485 | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | -1.289335 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 18 | 4.744728 | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | -1.129144 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | 1.4 | 5.853872 | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | -0.418095 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | 32 | 4.49485 | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | -1.289335 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O | 0.01765 | 7.753255 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.79956 |
MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 680 | 3.167491 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -2.140277 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 18.4 | 4.735182 | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | -1.135263 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 37.299999 | 4.428291 | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -1.332004 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 13.88 | 4.857611 | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -1.056777 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(cc2)[N+]([O-])=O)[nH]c2nc(N)nc(N)c12 | 8.68 | 5.06148 | CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12 | -0.92608 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 26.6 | 4.575119 | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | -1.237877 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 42.900002 | 4.367543 | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -1.370949 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 4.02 | 5.395774 | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -0.711772 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | 16.700001 | 4.777284 | Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | -1.108273 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | 11.9 | 4.924453 | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | -1.013925 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 20 | 4.69897 | Cc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | -1.158478 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 20.700001 | 4.68403 | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | -1.168056 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 7.19 | 5.143271 | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | -0.873646 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | 20.6 | 4.686133 | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | -1.166708 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1 | 112 | 3.950782 | COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1 | -1.638125 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | 53 | 4.275724 | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | -1.429812 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1 | 14.6 | 4.835647 | COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1 | -1.070857 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | 6.04 | 5.218963 | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | -0.825121 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | 28.299999 | 4.548213 | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | -1.255125 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 21.799999 | 4.661543 | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | -1.182471 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | 9.58 | 5.018634 | CCc1c(Sc2cccc3cccnc23)[nH]c2nc(N)nc(N)c12 | -0.953548 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | 30.200001 | 4.519993 | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | -1.273216 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 0.042 | 7.376751 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 0.558191 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 12 | 4.920819 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -1.016255 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 3.15 | 5.501689 | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | -0.643871 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 0.16 | 6.79588 | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 0.185807 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 5.12 | 5.29073 | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -0.779113 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(cc2)[N+]([O-])=O)[nH]c2nc(N)nc(N)c12 | 0.32 | 6.49485 | CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12 | -0.007177 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 11.6 | 4.935542 | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | -1.006817 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 6.94 | 5.15864 | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -0.863793 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 0.5 | 6.30103 | CCc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -0.131431 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | 8.93 | 5.049149 | Cc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | -0.933986 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | 1.54 | 5.812479 | CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12 | -0.444631 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | 27.6 | 4.559091 | CCc1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12 | -1.248151 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 0.22 | 6.657578 | CCc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12 | 0.097144 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | 3.8 | 5.420217 | CCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12 | -0.696102 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1 | 2.69 | 5.570248 | COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1 | -0.59992 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | 4.62 | 5.335358 | CCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12 | -0.750503 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1 | 0.17 | 6.769551 | COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1 | 0.168928 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | 0.12 | 6.920819 | CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12 | 0.265902 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | 1.09 | 5.962574 | CCc1c(Sc2cccc(OC)c2)[nH]c2nc(N)nc(N)c12 | -0.348408 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 0.18 | 6.744728 | CCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12 | 0.153014 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | 7.1 | 5.148742 | CCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12 | -0.870139 |
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRLNGWLPRKFAKTGDSGLPSPSVGKRFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDNEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAATAEPSNAMSSLTSTRETTPVHGLQAPSSAAAIAPVLAWMDEEDRKKREQKELIRAVPHVHFR... | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 0.01 | 8 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 0.957743 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | 19.799999 | 4.703335 | CCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 | -1.15568 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 0.7 | 6.154902 | Cc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -0.225111 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | 6.52 | 5.185752 | CCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 | -0.846412 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | CCc1c(Sc2ccc(cc2)[N+]([O-])=O)[nH]c2nc(N)nc(N)c12 | 0.37 | 6.431798 | CCc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2nc(N)nc(N)c12 | -0.047598 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | 7.4 | 5.130768 | CCc1c(Sc2ccc(Br)cc2)[nH]c2nc(N)nc(N)c12 | -0.881661 |
MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | 4.4 | 5.356547 | Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12 | -0.736919 |
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.