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 |
|---|---|---|---|---|---|
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3 | 477 | 3.321482 | O=C(Nc1nnn[nH]1)[C@H](Nc1ccccc1)c1ccccc1 | -2.041557 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | CN1c2ccccc2C(=CC1=O)CP(=O)(O)O | 81 | 4.091515 | Cn1c(=O)cc(CP(=O)(O)O)c2ccccc21 | -1.547904 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | c1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)Nc4[nH]nnn4 | 56 | 4.251812 | O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | -1.445141 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O | 44.299999 | 4.353596 | Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C | -1.37989 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | c1cc2cccnc2c(c1)CP(=O)(O)O | 741.299988 | 3.130006 | O=P(O)(O)Cc1cccc2cccnc12 | -2.164308 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | Cc1cc(c2c(c1)NC(=O)C=C2CP(=O)(O)O)C | 56.200001 | 4.250264 | Cc1cc(C)c2c(CP(=O)(O)O)cc(=O)[nH]c2c1 | -1.446134 |
GSHMGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O | 34.200001 | 4.465974 | Cc1cc(Br)c2c(CP(=O)(O)O)cc(=O)oc2c1 | -1.307847 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)Nc1cccc(c1)c2cc(cc(c2)C(=O)O)c3cccc(c3)NC(=O)C | 20 | 4.69897 | CC(=O)Nc1cccc(-c2cc(C(=O)O)cc(-c3cccc(NC(C)=O)c3)c2)c1 | -1.158478 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2cccc(c2)F | 240 | 3.619789 | O=C(O)c1cccc(-c2cccc(F)c2)c1 | -1.850318 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1ccc2cc(ccc2c1)c3cccc(c3)C(=O)O | 400 | 3.39794 | O=C(O)c1cccc(-c2ccc3ccccc3c2)c1 | -1.992541 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc(cc2)N | 330 | 3.481486 | Nc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.938981 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5c(c4)cccn5 | 70 | 4.154902 | O=C(O)c1cc(-c2ccc3ncccc3c2)cc(-c2ccc3cccnc3c2)c1 | -1.507268 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc(cc2)c3[nH]nnn3 | 70 | 4.154902 | O=C(O)c1cccc(-c2ccc(-c3nnn[nH]3)cc2)c1 | -1.507268 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CN(C)c1cccc(c1)c2cccc(c2)C(=O)O | 220 | 3.657577 | CN(C)c1cccc(-c2cccc(C(=O)O)c2)c1 | -1.826093 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O | 190 | 3.721246 | CC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.785276 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3 | 400 | 3.39794 | O=C(O)c1cccc(-c2ccc3[nH]ccc3c2)c1 | -1.992541 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)Nc1cccc(c1)c2cccc(c2)C(=O)O | 100 | 4 | CC(=O)Nc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.606573 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)c2[nH]nnn2)c3cccc(c3)C(=O)O | 70 | 4.154902 | O=C(O)c1cccc(-c2cccc(-c3nnn[nH]3)c2)c1 | -1.507268 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COc1ccc(cc1)c2cccc(c2)C(=O)O | 250 | 3.60206 | COc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.861684 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2nccs2 | 310 | 3.508638 | O=C(O)c1cccc(-c2nccs2)c1 | -1.921574 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)NCCc1cccc(c1)c2cccc(c2)C(=O)O | 170 | 3.769551 | CC(=O)NCCc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.754309 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O | 140 | 3.853872 | CC(=O)OCc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.700252 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1ccc(c(c1)c2cccc(c2)C(=O)O)F | 170 | 3.769551 | O=C(O)c1cccc(-c2ccccc2F)c1 | -1.754309 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)c2cccc(c2)C(=O)O)CO | 230 | 3.638272 | O=C(O)c1cccc(-c2cccc(CO)c2)c1 | -1.838469 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O | 110 | 3.958607 | CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.633109 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COC(=O)c1cccc(c1)c2cccc(c2)C(=O)O | 144 | 3.841638 | COC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 | -1.708096 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O | 290 | 3.537602 | CC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.903006 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cnccc1c2cc(cc(c2)C(=O)O)c3ccncc3 | 50 | 4.30103 | O=C(O)c1cc(-c2ccncc2)cc(-c2ccncc2)c1 | -1.413589 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1ccnc(c1)c2cccc(c2)C(=O)O | 159 | 3.798603 | O=C(O)c1cccc(-c2ccccn2)c1 | -1.735684 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc(cc2)F | 312 | 3.505845 | O=C(O)c1cccc(-c2ccc(F)cc2)c1 | -1.923365 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | Cc1ccccc1c2cccc(c2)C(=O)O | 170 | 3.769551 | Cc1ccccc1-c1cccc(C(=O)O)c1 | -1.754309 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COc1ccccc1c2cccc(c2)C(=O)O | 123 | 3.910095 | COc1ccccc1-c1cccc(C(=O)O)c1 | -1.664209 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O | 240 | 3.619789 | CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.850318 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COc1cccc(c1)c2cccc(c2)C(=O)O | 226 | 3.645892 | COc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.833584 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2cccc(c2)O | 110 | 3.958607 | O=C(O)c1cccc(-c2cccc(O)c2)c1 | -1.633109 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O | 150 | 3.823909 | CS(=O)(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 | -1.719461 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CC(=O)Nc1cccc(c1)c2cc(cc(c2)C(=O)O)c3ccc4cccnc4c3 | 49 | 4.309804 | CC(=O)Nc1cccc(-c2cc(C(=O)O)cc(-c3ccc4cccnc4c3)c2)c1 | -1.407964 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | Cc1cccc(c1)c2cccc(c2)C(=O)O | 300 | 3.522879 | Cc1cccc(-c2cccc(C(=O)O)c2)c1 | -1.912445 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc(cc2)O | 170 | 3.769551 | O=C(O)c1cccc(-c2ccc(O)cc2)c1 | -1.754309 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc(cc2)C(=O)N | 350 | 3.455932 | NC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.955363 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccncc2 | 280 | 3.552842 | O=C(O)c1cccc(-c2ccncc2)c1 | -1.893236 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | Cn1cccc1c2cccc(c2)C(=O)O | 590 | 3.229148 | Cn1cccc1-c1cccc(C(=O)O)c1 | -2.10075 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1ccc(c(c1)c2cccc(c2)C(=O)O)O | 175 | 3.756962 | O=C(O)c1cccc(-c2ccccc2O)c1 | -1.762379 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | CS(=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O | 100 | 4 | CS(=O)(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.606573 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2cccnc2 | 280 | 3.552842 | O=C(O)c1cccc(-c2cccnc2)c1 | -1.893236 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3 | 160 | 3.79588 | O=C(O)c1cccc(-c2ccc3ncccc3c2)c1 | -1.73743 |
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | COC(=O)c1ccccc1c2cccc(c2)C(=O)O | 200 | 3.69897 | COC(=O)c1ccccc1-c1cccc(C(=O)O)c1 | -1.799557 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S | 3 | 5.522879 | O=P(O)(O)C(S)c1ccc(Cl)cc1Cl | -0.630287 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | CC(C)OP(=O)(c1ccccc1CS)OC(C)C | 6 | 5.221849 | CC(C)OP(=O)(OC(C)C)c1ccccc1CS | -0.823271 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | c1cnc(cc1C(=O)O)C(=O)O | 4.5 | 5.346787 | O=C(O)c1ccnc(C(=O)O)c1 | -0.743176 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O | 72 | 4.142667 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O | -1.515112 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1cc(c(c(c1Cl)/C=C(/C(=O)O)S)Cl)Cl | 0.04 | 7.39794 | O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 0.571775 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O | 1.06 | 5.974694 | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | -0.340638 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F | 3.3 | 5.481486 | O=c1cc(CP(=O)(O)O)c2c(F)cc(F)cc2o1 | -0.656823 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)F)C(=O)O | 0.0548 | 7.26122 | C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(F)cc1 | 0.484126 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O | 0.003 | 8.522879 | NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1 | 1.292949 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O | 1.8 | 5.744728 | CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O | -0.488065 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O | 4.7 | 5.327902 | CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O | -0.755283 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O | 0.07 | 7.154902 | C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O | 0.415968 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F | 32.799999 | 4.484126 | O=C(O)c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2 | -1.29621 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1c(cc(c2c1NC(=O)C=C2CP(=O)(O)O)Br)Br | 0.316 | 6.500313 | O=c1cc(CP(=O)(O)O)c2c(Br)cc(Br)cc2[nH]1 | -0.003675 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O | 20 | 4.69897 | O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2s1 | -1.158478 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1cc(cnc1)S(=O)(=O)Nc2c(ncs2)C(=O)O | 6.7 | 5.173925 | O=C(O)c1ncsc1NS(=O)(=O)c1cccnc1 | -0.853994 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | Cn1c(nnc1S)C(F)(F)F | 145 | 3.838632 | Cn1c(S)nnc1C(F)(F)F | -1.710022 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1cc2c(c(c1)C(=O)O)C(=O)N(C2)c3ccc(c(c3)F)O | 7.7 | 5.113509 | O=C(O)c1cccc2c1C(=O)N(c1ccc(O)c(F)c1)C2 | -0.892725 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O | 0.0137 | 7.863279 | C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 | 0.870094 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O | 6.2 | 5.207608 | O=C(O)c1ncsc1NS(=O)(=O)c1ccccc1 | -0.832401 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C | 20.299999 | 4.692504 | C=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1 | -1.162623 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(cc1)S(=O)(=O)Nc2cccnc2C(=O)O | 1.9 | 5.721246 | O=C(O)c1ncccc1NS(=O)(=O)c1ccccc1 | -0.503118 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | B(CNC(=O)[C@H](C)CS)(O)O | 0.76 | 6.119186 | C[C@H](CS)C(=O)NCB(O)O | -0.248007 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(cc1)CCC[C@H](CS)C(=O)O | 0.22 | 6.657578 | O=C(O)[C@@H](CS)CCCc1ccccc1 | 0.097144 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1cc2cccnc2c(c1)CP(=O)(O)O | 22.299999 | 4.651695 | O=P(O)(O)Cc1cccc2cccnc12 | -1.188785 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)O | 9 | 5.045757 | O=C(O)c1ccccc1C(=O)c1ccc(F)cc1 | -0.93616 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | c1ccc(cc1)N2Cc3cccc(c3C2=O)C(=O)O | 17.799999 | 4.74958 | O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2 | -1.126033 |
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS | C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)O | 0.055 | 7.259637 | C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | 0.483112 |
SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | c1cc(c(c(c1Cl)/C=C(/C(=O)O)S)Cl)Cl | 0.02 | 7.69897 | O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl | 0.764759 |
SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | c1cc(c(c(c1F)/C=C(/C(=O)O)S)F)F | 0.3 | 6.522879 | O=C(O)/C(S)=C/c1c(F)ccc(F)c1F | 0.010792 |
SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | c1ccc2c(c1)c(cs2)/C=C(/C(=O)O)S | 3.1 | 5.508638 | O=C(O)/C(S)=C/c1csc2ccccc12 | -0.639417 |
SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | c1ccc2cc(ccc2c1)Cc3ccccc3/C=C(/C(=O)O)S | 0.2 | 6.69897 | O=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1 | 0.12368 |
SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | [B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)c3ccc(cc3)CN)(O)O | 0.3 | 6.522879 | NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1 | 0.010792 |
LTATVDGIIQPMLKAYRIPGMAVAVLKDGKAHYFNYGVANRESGQRVSEQTLFEIGSVSKTLTATLGAYAAVKGGFELDDKVSQHAPWLKGSAFDGVTMAELATYSAGGLPLQFPDEVDSNDKMQTYYRSWSPVYPAGTHRQYSNPSIGLFGHLAANSLGQPFEQLMSQTLLPKLGLHHTYIQVPESAMANYAYGYSKEDKPIRATPGVLAAEAYGIKTGSADLLKFVEANMGYQGDAALKSAIALTHTGFHSVGEMTQGLGWESYDYPVTEQVLLAGNSPAVSFQANPVTRFAVPKAMGEQRLYNKTGSTGGFGAYVAF... | C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N | 1.7 | 5.769551 | NC(=O)[C@@H]1CC[C@@H](NOS(=O)(=O)O)CN1C=O | -0.472151 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4 | 0.28 | 6.552842 | O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12 | 0.03 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O | 1,300 | 2.886057 | C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O | -2.320698 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1 | 1,100 | 2.958607 | O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3 | -2.274188 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F | 3,100 | 2.508638 | O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F | -2.562653 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3 | 194 | 3.712198 | O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1 | -1.791076 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | C1CC(=CC(=O)C1)Nc2[nH]nnn2 | 4,400 | 2.356547 | O=C1C=C(Nc2nnn[nH]2)CCC1 | -2.660156 |
TSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKHADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGGYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3 | 21 | 4.677781 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | -1.172062 |
GPSEKNLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAPK | C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O | 0.26 | 6.585027 | O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)N21 | 0.050633 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O | 0.246 | 6.609065 | Cc1cc(Br)c2c(CP(=O)(O)O)cc(=O)oc2c1 | 0.066044 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3 | 479 | 3.319664 | O=C(Nc1nnn[nH]1)[C@H](Nc1ccccc1)c1ccccc1 | -2.042722 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O | 32.900002 | 4.482804 | Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C | -1.297057 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C | 1.4 | 5.853872 | Cc1cc(C)c2c(CP(=O)(O)O)cc(=O)oc2c1 | -0.418095 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O | 15.3 | 4.815309 | O=c1cc(CP(=O)(O)O)c2cc3c(cc2o1)OCO3 | -1.083896 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N | 386 | 3.413413 | Nc1c(-c2nnn[nH]2)cnn1-c1ccc(Cl)cc1Cl | -1.982622 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | COc1ccc2c(c1)OC(=O)C=C2CP(=O)(O)O | 8.4 | 5.075721 | COc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1 | -0.916951 |
MGSSHHHHHHSSGLVPRGSHMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNGQ | c1ccc(cc1)c2cc(nn2c3ccccc3)C(=O)Nc4[nH]nnn4 | 239 | 3.621602 | O=C(Nc1nnn[nH]1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | -1.849156 |
MAAALSEQLAELEKRSGGRLGVAVLDTATGRRFGYRGDERFPMCSTFKALLAAAVLARVDQGKENLDRRITYGKEDLVDYSPVTEKHVGDGMTVAELCEAAITYSDNTAANLLLEALGGPAALTAFLRSIGDNVTRLDRWEPELNTAAPGDPRDTTTPAAMAATLRTLLLGDVLSPASRQQLVDWLIANKTGDKRLRAGLPADDRVGDKTGTGEHGTTNDIAVIWPPNRAPILVAVYLTESQVDADARDAVIAEVARLVVAAWHHHHHH | c1cc2c(cc1[N+](=O)[O-])[nH]nn2 | 15.8 | 4.801343 | O=[N+]([O-])c1ccc2nn[nH]c2c1 | -1.092849 |
ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4 | 1.1 | 5.958607 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2n[nH]cc2c1 | -0.350951 |
AESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKK | c1ccc(cc1)C[C@@H]([C@H](Cc2ccc3c(c2)OCO3)C(=O)O)C(=O)O | 0.0037 | 8.431798 | O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O | 1.23456 |
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.