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 |
|---|---|---|---|---|---|
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(F)c12 | 7 | 5.154902 | O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(F)c21 | -0.866189 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Cl)c12 | 19 | 4.721246 | O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Cl)c21 | -1.144197 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Br)c12 | 18 | 4.744728 | O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cccc(Br)c21 | -1.129144 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(O)=O)c12 | 21 | 4.677781 | Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c12 | -1.172062 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12 | 11 | 4.958607 | O=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21 | -0.99203 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)CCn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12 | 88 | 4.055517 | O=C(O)CCn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21 | -1.570982 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | CC(C(O)=O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12 | 6.5 | 5.187087 | CC(C(=O)O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21 | -0.845557 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O | 1.94 | 5.712198 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | -0.508919 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 | 38.599998 | 4.413413 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | -1.341543 |
MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYP... | OC(=O)Cn1c2cc(Cl)ccc2c(=O)n(Cc2ccc(Br)cc2F)c1=O | 9.9 | 5.004365 | O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 | -0.962696 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O | 24 | 4.619789 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC | -1.209239 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O | 0.023 | 7.638272 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC | 0.725847 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)CC)C(O)=O | 0.024 | 7.619789 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)CC)[C@@H](C)CC | 0.713997 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)CC)C(O)=O | 0.41 | 6.387216 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)CC)[C@@H](C)O | -0.076179 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O | 0.029 | 7.537602 | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | 0.661309 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC | 68 | 4.167491 | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC | -1.499198 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 | 9.1 | 5.040958 | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@@H](C)CC | -0.939236 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 | 46 | 4.337242 | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 | -1.390374 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(O)=O | 15.3 | 4.815309 | CCOC(=O)[C@H]1O[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O | -1.083896 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OCc2cccc[n+]2[O-])C(F)(F)F)s1 | 0.209 | 6.679854 | CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2cccc[n+]2[O-])s1 | 0.111425 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O | 0.12 | 6.920819 | CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC | 0.265902 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O | 0.038 | 7.420217 | CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC | 0.586056 |
MWRLLATLSCLLVLTSARSSLYFPPLSDELVNFVNKQNTTWKAGHNFYNVDLSYVKKLCGAILGGPKLPQRDAFAADVVLPESFDAREQWPNCPTIKEIRDQGSCGSCWAFGAVEAISDRICIHSNGRVNVEVSAEDMLTCCGGECGDGCNGGFPSGAWNFWTKKGLVSGGLYNSHVGCRPYSIPPCEHHVNGSRPPCTGEGDTPKCSKTCEPGYSPSYKEDKHFGCSSYSVANNEKEIMAEIYKNGPVEGAFSVYSDFLLYKSGVYQHVSGEIMGGHAIRILGWGVENGTPYWLVGNSWNTDWGDNGFFKILRGQDHCG... | CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O | 0.04 | 7.39794 | CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O | 0.571775 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.79 | 6.102373 | O=c1ccc(Nc2ccccc2Cl)nn1-c1ccccc1Cl | -0.258786 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CCc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.56 | 6.251812 | CCc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.162984 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.76 | 6.119186 | Cc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.248007 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | COc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 2.4 | 5.619789 | COc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.56816 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1ccccc1Sc1ccc(=O)n(n1)-c1ccccc1Cl | 0.14 | 6.853872 | O=c1ccc(Sc2ccccc2F)nn1-c1ccccc1Cl | 0.222984 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O | 0.31 | 6.508638 | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O | 0.001662 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(Cl)cc2)ccc1=O | 2 | 5.69897 | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(Cl)cc2)ccc1=O | -0.517399 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Cc1ccccc1CNc1ccc(=O)n(n1)-c1ccccc1Cl | 3.5 | 5.455932 | Cc1ccccc1CNc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.673205 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | OCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccc(F)cc1Cl | 0.168 | 6.774691 | O=c1ccc(N(CCO)c2ccc(F)cc2Cl)nn1-c1ccccc1Cl | 0.172223 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.197 | 6.705534 | NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.127888 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | COc1ccc(CNCCCN(c2ccc(=O)n(n2)-c2ccccc2Cl)c2ccccc2Cl)c(OC)c1OC | 0.49 | 6.309804 | COc1ccc(CNCCCN(c2ccc(=O)n(-c3ccccc3Cl)n2)c2ccccc2Cl)c(OC)c1OC | -0.125806 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1ccccc1N(CCCN1C(=O)c2ccccc2C1=O)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.005 | 8.30103 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 1.150727 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1ccc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc(=O)n(n2)-c2ccccc2Cl)c(Cl)c1 | 0.009 | 8.045757 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl | 0.987077 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | NCC(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.02 | 7.69897 | NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.764759 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CNCC(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.035 | 7.455932 | CNCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.608952 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1ccccc1N(CCCNC(=O)C1CCCN1)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.011 | 7.958607 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCCN1 | 0.931207 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1ccccc1N(CCCNC(=O)C1CCNCC1)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.008 | 8.09691 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1 | 1.01987 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | FC(F)(F)C1CCC(CC1)C(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.02 | 7.69897 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCC(C(F)(F)F)CC1 | 0.764759 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Clc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.99 | 6.004365 | O=c1ccc(Nc2ccccc2Cl)nn1-c1ccccc1Cl | -0.321617 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Cc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.45 | 6.346787 | Cc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.102097 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | COc1ccccc1Nc1ccc(=O)n(n1)-c1ccccc1Cl | 0.92 | 6.036212 | COc1ccccc1Nc1ccc(=O)n(-c2ccccc2Cl)n1 | -0.3012 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Fc1ccccc1Sc1ccc(=O)n(n1)-c1ccccc1Cl | 0.45 | 6.346787 | O=c1ccc(Sc2ccccc2F)nn1-c1ccccc1Cl | -0.102097 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O | 0.85 | 6.070581 | Cc1cc(Cl)ccc1-n1nc(Sc2ccc(F)cc2F)ccc1=O | -0.279167 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | OCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccc(F)cc1Cl | 0.135 | 6.869666 | O=c1ccc(N(CCO)c2ccc(F)cc2Cl)nn1-c1ccccc1Cl | 0.23311 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.211 | 6.675717 | NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.108773 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | COc1ccc(CNCCCN(c2ccc(=O)n(n2)-c2ccccc2Cl)c2ccccc2Cl)c(OC)c1OC | 0.6 | 6.221849 | COc1ccc(CNCCCN(c2ccc(=O)n(-c3ccccc3Cl)n2)c2ccccc2Cl)c(OC)c1OC | -0.182192 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Clc1ccccc1N(CCCN1C(=O)c2ccccc2C1=O)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.015 | 7.823909 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.844854 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Fc1ccc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc(=O)n(n2)-c2ccccc2Cl)c(Cl)c1 | 0.02 | 7.69897 | O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl | 0.764759 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | NCC(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.041 | 7.387216 | NCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.5649 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | CNCC(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.029 | 7.537602 | CNCC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl | 0.661309 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Clc1ccccc1N(CCCNC(=O)C1CCCN1)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.031 | 7.508638 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCCN1 | 0.642741 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | Clc1ccccc1N(CCCNC(=O)C1CCNCC1)c1ccc(=O)n(n1)-c1ccccc1Cl | 0.029 | 7.537602 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1 | 0.661309 |
MSGPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAVKKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEVYLVTTLMGADLNNIVKCQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLKPSNVAVNEDCELRILDFGLARQADEEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLQGKALFPGNDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLPPMPQKDLSSVFHGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHDPDDEPEA... | FC(F)(F)C1CCC(CC1)C(=O)NCCCN(c1ccc(=O)n(n1)-c1ccccc1Cl)c1ccccc1Cl | 0.002 | 8.69897 | O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCC(C(F)(F)F)CC1 | 1.405838 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | C[C@H](N)COc1cnc(Cl)c(\C=C\c2ccncc2)c1 | 5 | 5.30103 | C[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1 | -0.77251 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | N[C@H](COc1cncc(c1)-c1ccc2NC(=O)\C(=C/c3ccco3)c2c1)Cc1c[nH]c2ccccc12 | 0.00017 | 9.769551 | N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 | 2.092165 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2cnc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 | 0.00034 | 9.468521 | Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 | 1.899181 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 | 0.014 | 7.853872 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12 | 0.864063 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | N[C@H](COc1cncc(c1)-c1ccc2NC(=O)Cc2c1)Cc1ccccc1 | 2.65 | 5.576754 | N[C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1ccccc1 | -0.595749 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | N[C@H](COc1cncc(c1)-c1ccc2NC(=O)\C(=C/c3ccc[nH]3)c2c1)Cc1ccccc1 | 0.016 | 7.79588 | N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 | 0.826886 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | N[C@H](COc1cncc(c1)-c1ccc2NC(=O)\C(=C\c3ccco3)c2c1)Cc1ccccc1 | 0.0014 | 8.853872 | N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1 | 1.505142 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(F)c2)c1 | 0.0084 | 8.075721 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4)c3)cc12 | 1.006286 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(F)c2F)c1 | 0.0085 | 8.070581 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4F)c3)cc12 | 1.002991 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(F)cc2F)c1 | 0.021 | 7.677781 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)cc4F)c3)cc12 | 0.751175 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c(F)cccc2F)c1 | 0.0655 | 7.183759 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cccc4F)c3)cc12 | 0.434468 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(F)c(F)c2F)c1 | 0.012 | 7.920819 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(F)c4F)c3)cc12 | 0.906981 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c(F)cc(F)cc2F)c1 | 0.031 | 7.508638 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4F)c3)cc12 | 0.642741 |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 | 0.006 | 8.221848 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 | 1.099965 |
MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKY... | CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OCc2cccc[n+]2[O-])C(F)(F)F)s1 | 0.051 | 7.29243 | CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2cccc[n+]2[O-])s1 | 0.504134 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CN1CCN(C)[C@@H](COc2ccc(cc2C(=O)\N=c2/sc(cn2C[C@H]2CCCO2)C(C)(C)C)C(F)(F)F)C1 | 0.025 | 7.60206 | CN1CCN(C)[C@@H](COc2ccc(C(F)(F)F)cc2C(=O)/N=c2\sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1 | 0.702632 |
MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKY... | CN1CCN(C)[C@@H](COc2ccc(cc2C(=O)\N=c2/sc(cn2C[C@H]2CCCO2)C(C)(C)C)C(F)(F)F)C1 | 0.013 | 7.886056 | CN1CCN(C)[C@@H](COc2ccc(C(F)(F)F)cc2C(=O)/N=c2\sc(C(C)(C)C)cn2C[C@H]2CCCO2)C1 | 0.884696 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CC(=O)N1CCC[C@@H]1COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F | 0.107 | 6.970616 | CC(=O)N1CCC[C@@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1 | 0.297827 |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(F)c2F)c1 | 0.009 | 8.045757 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(F)c4F)c3)cc12 | 0.987077 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2Cl)c1 | 0.029 | 7.537602 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4Cl)c3)cc12 | 0.661309 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(Cl)c2)c1 | 0.0059 | 8.229148 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12 | 1.104645 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Cl)cc2)c1 | 0.011 | 7.958607 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)cc4)c3)cc12 | 0.931207 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2Br)c1 | 0.023 | 7.638272 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4Br)c3)cc12 | 0.725847 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(Br)c2)c1 | 0.0021 | 8.677781 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Br)c4)c3)cc12 | 1.392254 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Br)cc2)c1 | 0.005 | 8.30103 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 | 1.150727 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(I)c2)c1 | 0.0009 | 9.045757 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(I)c4)c3)cc12 | 1.628156 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(F)c(Cl)c2)c1 | 0.0031 | 8.508638 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(Cl)c4)c3)cc12 | 1.28382 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Cl)c(F)c2)c1 | 0.0036 | 8.443698 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(F)c4)c3)cc12 | 1.242188 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cccc(Cl)c2Cl)c1 | 0.0056 | 8.251812 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4Cl)c3)cc12 | 1.119174 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Cl)c(Cl)c2)c1 | 0.0018 | 8.744727 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(Cl)c4)c3)cc12 | 1.435172 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cc(Cl)cc(Cl)c2)c1 | 0.0207 | 7.68403 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cc(Cl)cc(Cl)c4)c3)cc12 | 0.755181 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Br)cc2F)c1 | 0.01 | 8 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4F)c3)cc12 | 0.957743 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Br)c(F)c2)c1 | 0.0013 | 8.886057 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)c(F)c4)c3)cc12 | 1.525775 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c(F)cc(F)cc2Br)c1 | 0.049 | 7.309804 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c(F)cc(F)cc4Br)c3)cc12 | 0.515273 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2cc(F)ccc2C)c1 | 0.0039 | 8.408936 | Cc1ccc(F)cc1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1 | 1.219903 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Br)c(C)c2)c1 | 0.0025 | 8.60206 | Cc1cc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)ccc1Br | 1.343711 |
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFK... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(Br)cc2)c1 | 0.015 | 7.823909 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 | 0.844854 |
MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKY... | CC(=O)N1CCC[C@@H]1COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F | 0.024 | 7.619789 | CC(=O)N1CCC[C@@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1 | 0.713997 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@H]2CCC[N+]2(C)[O-])C(F)(F)F)s1 | 0.024 | 7.619789 | CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N+]2(C)[O-])s1 | 0.713997 |
MAGCRELELTNGSNGGLEFNPMKEYMILSDAQQIAVAVLCTLMGLLSALENVAVLYLILSSQRLRRKPSYLFIGSLAGADFLASVIFACNFVIFHVFHGVDSRNIFLLKIGSVTMTFTASVGSLLLTAVDRYLCLCYPPTYKALVTRGRALVALGVMWVLSALISYLPLMGWTCCPSPCSELFPLIPNDYLLGWLLFIAILFSGIIYTYGYVLWKAHQHVASLAEHQDRQVPGIARMRLDVRLAKTLGLVMAVLLICWFPALALMGHSLVTTLSDKVKEAFAFCSMLCLVNSMINPIIYALRSGEIRSAAQHCLTGWKKY... | CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@H]2CCC[N+]2(C)[O-])C(F)(F)F)s1 | 0.012 | 7.920819 | CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N+]2(C)[O-])s1 | 0.906981 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(F)c(C)c2)c1 | 0.011 | 7.958607 | Cc1cc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)ccc1F | 0.931207 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(F)cc2C)c1 | 0.006 | 8.221848 | Cc1cc(F)ccc1C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C)c3c2)c1 | 1.099965 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccc(C)c(F)c2)c1 | 0.0024 | 8.619789 | Cc1ccc(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)cc1F | 1.355076 |
AKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKALLAGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITIDPPDQDDSM... | Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c(C)cc(C)cc2C)c1 | 0.039 | 7.408936 | Cc1cc(C)c(C[C@H](N)COc2cncc(-c3ccc4[nH]nc(C)c4c3)c2)c(C)c1 | 0.578824 |
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.