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 |
|---|---|---|---|---|---|
MAHHHHHHMKTTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDSIRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKVATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLLAKSLNHGLSLAGMANCGKHFPGHGFAEADSHVALPTDDRTLDAILEQDVAPYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFSDDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKARASAESVRRIKRM... | CC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O | 3.6 | 5.443697 | CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O | -0.681049 |
MAHHHHHHMKTTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDSIRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKVATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLLAKSLNHGLSLAGMANCGKHFPGHGFAEADSHVALPTDDRTLDAILEQDVAPYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFSDDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKARASAESVRRIKRM... | CCCC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O | 7 | 5.154902 | CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O | -0.866189 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CCCCCN1[C@@H]([C@@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC | 0.0017 | 8.769551 | CCCCCN1[C@H](CC(=O)NC)[C@H](O)[C@H](O)[C@H]1CO | 1.451086 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O | 0.246 | 6.609065 | CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | 0.066044 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.046 | 7.337242 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.532863 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@H]1[C@@H](CN[C@@H]([C@H]([C@@H]1O)O)CO)O | 89 | 4.05061 | CC(=O)N[C@H]1[C@H](O)CN[C@H](CO)[C@@H](O)[C@@H]1O | -1.574128 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O | 0.009 | 8.045757 | CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc1ccc(F)cc1 | 0.987077 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](NC1=O)CO)O)O | 8.5 | 5.070581 | CC(=O)N[C@H]1C(=O)N[C@H](CO)[C@@H](O)[C@@H]1O | -0.920246 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O | 14 | 4.853872 | CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.059173 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CCOc1c2ccccc2ncn1 | 3,100 | 2.508638 | CCOc1ncnc2ccccc12 | -2.562653 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CCCCCN1[C@H]([C@@H]([C@@H]([C@H]1CO)O)O)CC(=O)NC | 890 | 3.05061 | CCCCCN1[C@@H](CC(=O)NC)[C@H](O)[C@H](O)[C@H]1CO | -2.215207 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O | 0.25 | 6.60206 | CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.061553 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@H]1CNC[C@H]([C@H]([C@@H]1O)O)O | 11 | 4.958607 | CC(=O)N[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O | -0.99203 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NO)CO)O)O | 24 | 4.619789 | CC(=O)N[C@H]1C(=NO)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.209239 |
MGSSHHHHHHQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT... | CC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)C(=O)Nc3ccccc3 | 3.9 | 5.408936 | CC(=O)N[C@H]1c2[nH]c(C(=O)Nc3ccccc3)c[n+]2[C@H](CO)[C@@H](O)[C@@H]1O | -0.703334 |
MATFLGLSSKQEKALVRLDKYLNLGEIAVSLVTDSATSIKVEGRQGYYQVSYKQPHQLYRALALLSAALRSGQDEVQIEEEAAYEDLAYMADCSRNAVLNLSSAKKMIEVLALMGYSTFELYMEDTYEIENQPYFGYFRGRYTVAELQEIEDYAADFDMSFVPCIQTLAHLSAFVKWGIKEVQELRDVEDILLIGEEKVYDLIEGMFQTMAHLHTRKINIGMDEAHLVGLGRYLIKHGFQNRSLLMCQHLERVLDIADKYGFNCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRLKERVTLVYWDYYQDSEEKYNRN... | CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O | 0.06 | 7.221849 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.458886 |
MHHHHHHHTGAAPDRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDE... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 2.4 | 5.619789 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.56816 |
MHHHHHHHTGAAPDRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDE... | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O | 2.7 | 5.568636 | CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O | -0.600953 |
MHHHHHHHTGAAPDRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDE... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 3,000 | 2.522879 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -2.553524 |
MHHHHHHHTGAAPDRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDE... | CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO | 68 | 4.167491 | CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O | -1.499198 |
MGSSHHHHHHSSGLVPRGSHMASMMSFIPESASASTSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITY... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.014 | 7.853872 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.864063 |
MGSSHHHHHHSSGLVPRGSHMASMMSFIPESASASTSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITY... | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.003 | 8.522879 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O | 1.292949 |
MGSSHHHHHHSSGLVPRGSHMASMMSFIPESASASTSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITY... | CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O | 70 | 4.154902 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | -1.507268 |
MGSSHHHHHHSSGLVPRGSHMASMMSFIPESASASTSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITY... | CC1=N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O | 71 | 4.148742 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1 | -1.511218 |
MGSSHHHHHHSSGLVPRGSHMASMMSFIPESASASTSQPSILPKPVSYTVGSGQFVLTKNASIFVAGNNVGETDELFNIGQALAKKLNASTGYTISVVKSNQPTAGSIYLTTVGGNAALGNEGYDLITTSNQVTLTANKPEGVFRGNQTLLQLLPAGIEKNTVVSGVQWVIPHSNISDKPEYEYRGLMLDVARHFFTVDEVKRQIDLASQYKINKFHMHLSDDQGWRIEIKSWPDLIEIGSKGQVGGGPGGYYTQEQFKDIVSYAAERYIEVIPEIDMPGHTNAALASYGELNPDGKRKAMRTDTAVGYSTLMPRAEITY... | CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O | 20 | 4.69897 | CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | -1.158478 |
MLTGVIEGFYGRDWRRDERATVMDWIAAAGMNTYIYGPKDDVHVRARWRVPYDAAGLARLTELRDAAAARGMVFYVSLAPCLDVTYSDPQDRAALLARVDQLARAGLRNLVLLFDDIPSVLPEADRHRFDSFAEAQADLSNMVLRHLRGAGHVVFCPTEYCGRMAGGDPRGSAYLQRLGSTLDPAIDIFWTGPEIVSEEIVAAHLAAVGEVLRRRPVIWDNFHANDYDIRRVFAGPLGGRSRDILPLVAGWITNPNNEAEANFPAIHTTGAYLADPDYAPERAIAAAVAAWQPRFRLAFGDGAVPSDLVALLCDLFWQPF... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O | 11 | 4.958607 | CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.99203 |
MGPLWLDVAGYELSAEDREILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIGVDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDMGFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDERETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVFSDDLSMEGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKKQQFSYSELKRLERWQQASAN... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.036 | 7.443697 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.601109 |
MGSSHHHHHHSSGLVPRGSHMASMVRFTGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRL... | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.0011 | 8.958608 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O | 1.572286 |
MGSSHHHHHHSSGLVPRGSHMASMVRFTGLSLKQTQAIEVLKGHISLPDVEVAVTQSDQASISIEGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRL... | C[C@H]1N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O | 1.13 | 5.946921 | C[C@H]1N[C@H]2[C@H](O[C@H](CO)[C@H](O)[C@@H]2O)S1 | -0.358442 |
SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITS... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.0008 | 9.09691 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 1.660949 |
SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITS... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.05769 | 7.238899 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.469817 |
SHNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWYYVLGRNADGQGWYNLDQGLNGIKNTPITS... | C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O | 1.02 | 5.9914 | C[C@H]1N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | -0.329928 |
VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKD... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.045 | 7.346787 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.538982 |
VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKD... | COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 | 12 | 4.920819 | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | -1.016255 |
VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKD... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.24 | 6.619789 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.072919 |
VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKD... | Cc1nnc(s1)CNCCN2C(=O)c3cccc4c3c(ccc4N(C)C)C2=O | 0.31 | 6.508638 | Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1 | 0.001662 |
VAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKD... | COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7 | 8.5 | 5.070581 | COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc2ccccc21)CCc1cc2c(cc1-3)OCO2 | -0.920246 |
QNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITR... | CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O | 0.2 | 6.69897 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.12368 |
GSHMEKLAKNKVISIDAGRKYFTLNQLKRIVDKASELGYSDVHLLLGNDGLRFLLDDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYILGQKPEDGWYFLKKAIENTGKTPFNQLASTKYPEVDLP... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.03556 | 7.449038 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.604533 |
GSHMEKLAKNKVISIDAGRKYFTLNQLKRIVDKASELGYSDVHLLLGNDGLRFLLDDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYILGQKPEDGWYFLKKAIENTGKTPFNQLASTKYPEVDLP... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.07905 | 7.102098 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.382117 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 427 | 3.369572 | [H]/N=C(/N)c1ccccc1 | -2.010727 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C[NH3+])F | 430 | 3.366532 | [NH3+]Cc1ccc(F)cc1 | -2.012676 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccc(cc1)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3Oc4cccc(c4)C(=N)N)/N | 1.33 | 5.876148 | [H]/N=C(/N)c1ccc(O[C@H]2CO[C@@H]3[C@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)cc1 | -0.403814 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc6c(c5)OCO6)C7CC7)C(=N)N | 2.3 | 5.638272 | N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)[C@H](C4CC4)[C@H]3[C@@H]3CCCN32)cc1 | -0.556311 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N | 0.052 | 7.283997 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3[O-])nc2c1 | 0.498728 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)O | 1.7 | 5.769551 | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)cc2c1 | -0.472151 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc[nH+]c(c1)N | 3,300 | 2.481486 | Nc1cccc[nH+]1 | -2.58006 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N | 0.074 | 7.130768 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])nc2c1 | 0.400497 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc4cccc(c4)C(=N)N)C(=N)N | 1.19 | 5.924453 | N=C(N)c1cccc(O[C@H]2CO[C@@H]3[C@H](Oc4cccc(C(=N)N)c4)CO[C@H]23)c1 | -0.372847 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5 | 15 | 4.823909 | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | -1.078382 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@@H](N(C3=O)Cc5ccc6c(c5)OCO6)Cc7ccccc7)N | 7.7 | 5.113509 | [H]/N=C(\N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)[C@@H](Cc4ccccc4)[C@H]3[C@@H]3CCCN32)cc1 | -0.892725 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 51 | 4.29243 | [H]/N=C(/N)c1ccccc1 | -1.419102 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC[C@@H]1[C@@H]2[C@@H]([C@@H]([N@](C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5 | 7.315 | 5.135786 | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N(C)C2(C)C | -0.878445 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)/C(=NOCC(=O)OCC)/c5ccccn5)N | 0.11 | 6.958607 | [H]/N=C(\N)c1ccc(NCc2nc3cc(C4(C(=NOCC(=O)OCC)c5ccccn5)CC4)ccc3n2C)cc1 | 0.290128 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N | 0.09 | 7.045757 | NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(C(N)=[NH2+])ccc4[nH+]3)[nH]c2c1 | 0.345998 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc2c(c1)cc(s2)C(=[NH2+])N | 1 | 6 | NC(=[NH2+])c1cc2ccccc2s1 | -0.324415 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C[C@@H]2CCCC[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N | 1.25 | 5.90309 | N=C(N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(C(=N)N)cc3)C2=O)cc1 | -0.386542 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N | 19 | 4.721246 | NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(C(N)=[NH2+])ccc4[nH+]3)[nH]c2c1 | -1.144197 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 566 | 3.247184 | [H]/N=C(/N)c1ccccc1 | -2.089187 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccc(cc1)CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](C(=O)N2)NS(=O)(=O)NC6CCCCC6)CC4)/N | 0.021 | 7.677781 | [H]/N=C(/N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1 | 0.751175 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC | 0.153 | 6.815309 | COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C | 0.198262 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[C@@H](C(=O)O)NCc1ccc(cc1O)C(=N)N | 4.2 | 5.376751 | C[C@H](NCc1ccc(C(=N)N)cc1O)C(=O)O | -0.723967 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C1=CC2=NC(N=C2C=C1)N | 200 | 3.69897 | NC1N=c2ccccc2=N1 | -1.799557 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)N | 0.276 | 6.559091 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCCC2)cc1 | 0.034006 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1 | 1 | 6 | N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 | -0.324415 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N | 0.011 | 7.958607 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])cc2c1 | 0.931207 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC[C@@H]1[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C(=O)N1Cc4ccc5c(c4)OCO5)c6ccc(cc6)C(=N)N | 1.68 | 5.774691 | CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21 | -0.468856 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1cccc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)/C(=N/[H])/N)F)C)F)N | 0.87 | 6.060481 | [H]/N=C(\N)c1cccc(Oc2[nH+]c(Oc3cccc(/C(N)=N/[H])c3)c(F)c(C)c2F)c1 | -0.285642 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N | 2.36 | 5.627088 | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 | -0.563481 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(/c1ccc(c(c1)F)C)N | 20 | 4.69897 | [H]/N=C(\N)c1ccc(C)c(F)c1 | -1.158478 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C(=[NH2+])N)N | 8 | 5.09691 | NC(=[NH2+])c1ccc(N)cc1 | -0.903367 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)[C@H]2C[C@@H]2[NH3+] | 13,300 | 1.876148 | [NH3+][C@H]1C[C@@H]1c1ccccc1 | -2.968129 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5 | 0.65 | 6.187087 | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | -0.204478 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N | 0.17 | 6.769551 | Cc1cc(Br)c([O-])c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1 | 0.168928 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CN | 1,580 | 2.801343 | NCc1ccccc1 | -2.375006 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N | 3.6 | 5.443697 | [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)CC1 | -0.681049 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)C(=[NH2+])N | 21 | 4.677781 | NC(=[NH2+])c1ccccc1 | -1.172062 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 | 0.04 | 7.39794 | CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | 0.571775 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CC[NH3+] | 5,320 | 2.274088 | [NH3+]CCc1ccccc1 | -2.713018 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(N)/Nc1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O | 31 | 4.508638 | [H]/N=C(\N)Nc1ccc(O)c(/C=N/[C@@H](C)C(=O)O)c1 | -1.280496 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(cc1)CCCN | 32,500 | 1.488117 | NCCCc1ccccc1 | -3.216888 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccccc1)/N | 30 | 4.522879 | [H]/N=C(/N)c1ccccc1 | -1.271366 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])F | 0.17 | 6.769551 | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3[O-])nc2c1 | 0.168928 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N | 1.8 | 5.744728 | N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 | -0.488065 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I | 0.44 | 6.356547 | NC(=[NH2+])c1cc2c(I)cccc2s1 | -0.09584 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc1C(=[NH2+])N)nc([nH]2)C3=CC=CNC3=O | 16 | 4.79588 | NC(=[NH2+])c1ccc2[nH]c(-c3ccc[nH]c3=O)nc2c1 | -1.096351 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-] | 1.4 | 5.853872 | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3[O-])nc2c1 | -0.418095 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | 73.620003 | 4.133004 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.521307 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C1CCC(CC1)C[NH3+] | 1,170 | 2.931814 | [NH3+]CC1CCCCC1 | -2.291364 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(N)/N1CCCCC1 | 143 | 3.844664 | [H]/N=C(\N)N1CCCCC1 | -1.706155 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2[nH]c3cc(ccc3n2)C(=[NH2+])N)O | 0.065 | 7.187087 | NC(=[NH2+])c1ccc2nc(-c3ccccc3O)[nH]c2c1 | 0.436601 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | 19.559999 | 4.708631 | COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | -1.152284 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N | 0.0052 | 8.283997 | NC(=[NH2+])c1ccc2nc(C(=O)c3nc4ccc(C(N)=[NH2+])cc4[nH]3)[nH]c2c1 | 1.139807 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N | 0.0235 | 7.628932 | N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | 0.719859 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])N | 1.1 | 5.958607 | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3[O-])nc2c1 | -0.350951 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O | 0.27 | 6.568636 | Nc1c(Br)c(C(=O)O)c(Br)c(C(=O)O)c1Br | 0.040126 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [H]/N=C(c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)/N | 6.2 | 5.207608 | [H]/N=C(/N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 | -0.832401 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | C[P@](=O)(c1ccc(cc1)C(=N)N)O | 25 | 4.60206 | C[P@@](=O)(O)c1ccc(C(=N)N)cc1 | -1.220605 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-] | 1.8 | 5.744728 | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3[O-])nc2c1 | -0.488065 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N | 0.021 | 7.677781 | NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3[O-])[nH]c2cc1Cl | 0.751175 |
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.