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 |
|---|---|---|---|---|---|
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N | 0.008 | 8.09691 | CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 1.01987 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3 | 0.02 | 7.69897 | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 0.764759 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC | 0.1 | 7 | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 0.316664 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N | 0.034 | 7.468521 | Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 | 0.617023 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC | 0.033 | 7.481486 | COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC | 0.625334 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N | 0.13 | 6.886056 | Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1 | 0.243617 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC | 0.036 | 7.443697 | COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1 | 0.601109 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | COCC(COC)n1ccc2c1ccc3c2c(nc(n3)N)N | 0.009 | 8.045757 | COCC(COC)n1ccc2c3c(N)nc(N)nc3ccc21 | 0.987077 |
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK | Cc1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N | 0.023 | 7.638272 | Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 | 0.725847 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C | 0.00055 | 9.259637 | COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 1.76527 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC | 0.015 | 7.823909 | CCCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 0.844854 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C | 0.00061 | 9.21467 | COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 1.736442 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC | 0.0082 | 8.086186 | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 1.012995 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC | 0.027 | 7.568636 | CC[C@@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1 | 0.681205 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccccc3 | 0.0073 | 8.136677 | COc1cc(-c2ccccc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 1.045364 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | Cc1cccc(c1c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C | 0.0055 | 8.259637 | COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 | 1.124191 |
MSKVPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVIMGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLTALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQMDTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQEKGYQFYFTLYTKKLEHHHHHHHH | Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3 | 0.0055 | 8.259637 | COc1cc(-c2ccccc2)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N | 1.124191 |
VFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N | 0.027 | 7.568636 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 0.681205 |
VFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN | c1cc(ccc1c2[nH]c3ccc(cc3n2)C(=O)O)OC[C@H](COc4ccc(cc4)c5[nH]c6cc(ccc6n5)C(=O)O)O | 4 | 5.39794 | O=C(O)c1ccc2[nH]c(-c3ccc(OC[C@@H](O)COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)nc2c1 | -0.710383 |
VFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN | c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O | 3.5 | 5.455932 | O=C(O)c1ccc2[nH]c(-c3ccc(OC[C@H](O)CCOc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)nc2c1 | -0.673205 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CC(C)C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N | 0.0069 | 8.161151 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CC(C)C)c1OC | 1.061053 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CC(C)C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N | 0.0069 | 8.161151 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2CC(C)C)c1OC | 1.061053 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC | 0.89 | 6.05061 | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | -0.29197 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.02 | 7.69897 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.764759 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CC(C)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N | 0.0132 | 7.879426 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C(C)C)c1OC | 0.880445 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CC(=C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N)C | 0.0082 | 8.086186 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2C=C(C)C)c1OC | 1.012995 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CC(=C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N)C | 0.0082 | 8.086186 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c1OC | 1.012995 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | CCC[C@H]1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N | 0.054 | 7.267606 | CCC[C@H]1c2ccccc2C=NN1C(=O)C=Cc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0.488221 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N | 0.0094 | 8.026872 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2CCC(F)(F)F)c1OC | 0.97497 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 77,200 | 1.112383 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -3.457763 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O | 0.000049 | 10.309804 | COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N | 2.438509 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N | 0.21 | 6.677781 | NC1NC(N)C2C[C@@H](CN3CCC4CCCCC43)CCC2N1 | 0.110096 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CN(c1ccccc1)c2cc3c(nc(nc3nc2)N)N | 0.076 | 7.119186 | CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1 | 0.393072 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 0.227 | 6.643974 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0.088423 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O | 0.0013 | 8.886057 | COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C | 1.525775 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCOC(=O)CCCCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC | 0.035 | 7.455932 | CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 0.608952 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC | 0.0065 | 8.187087 | CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 1.07768 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 20 | 4.69897 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -1.158478 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC | 0.0012 | 8.920818 | COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 1.54806 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N | 0.087 | 7.060481 | COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1 | 0.355437 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl | 0.17 | 6.769551 | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(CCOC(C)=O)Cc2ccccc2)c1 | 0.168928 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | C[N@](Cc1coc2c1c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.0065 | 8.187087 | CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1.07768 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N | 0.001 | 9 | COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC | 1.598822 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | c1ccc2c(c1)C=Cc3ccccc3N2Cc4cnc5c(n4)c(nc(n5)N)N | 0.21 | 6.677781 | Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1 | 0.110096 |
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL | CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N | 0.076 | 7.119186 | COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1 | 0.393072 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC | 0.00035 | 9.455932 | CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1 | 1.89111 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O | 0.00054 | 9.267606 | CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O | 1.770378 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O | 0.00041 | 9.387217 | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCC(=O)O)c2)n1 | 1.847058 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC | 0.00232 | 8.634512 | CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1 | 1.364515 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC | 0.00044 | 9.356547 | CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2c(N)nc(N)nc2CC)c1 | 1.827397 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC | 0.00696 | 8.157391 | CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1 | 1.058643 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl | 0.00116 | 8.935542 | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1 | 1.557499 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl | 0.0006 | 9.221848 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 1.741044 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | Cc1c(c(nc(n1)N)N)OCCCOc2cc(c(cc2Cl)Cl)Cl | 0.00559 | 8.252588 | Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl | 1.119672 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCCCC(=O)O | 0.00098 | 9.008774 | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1 | 1.604446 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKY... | c1cc(cc(c1)Cl)c2c(nc(nc2N)N)COc3cccc(c3)OCCCC(=O)O | 0.00496 | 8.304519 | Nc1nc(N)c(-c2cccc(Cl)c2)c(COc2cccc(OCCCC(=O)O)c2)n1 | 1.152963 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYEN | CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C | 0.000011 | 10.958608 | CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 2.854444 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYEN | CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C | 0.000037 | 10.431798 | CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 2.516717 |
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYEN | CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl | 0.0098 | 8.008774 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 0.963368 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | c1cnccc1C(=O)[C@@H]2C=CN(C=C2C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O | 0.001 | 9 | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@H]1C(=O)c1ccncc1 | 1.598822 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | COc1ccc(cc1OC)Cc2cnc(nc2N)N | 2.2 | 5.657578 | COc1ccc(Cc2cnc(N)nc2N)cc1OC | -0.543935 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 88 | 4.055517 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -1.570982 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.011 | 7.958607 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.931207 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O | 0.173 | 6.761954 | CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC | 0.164058 |
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRVWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | CC1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C | 0.187 | 6.728158 | CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Br)cc1 | 0.142392 |
MENLYFQGMLAAIWAQDEQGVIGKEGKLPWHLPNDLKFFKEKTIHNTLVLGRATFEGMGCRPLPNRTTIVLTSNPDYQAEGVLVMHSVEEILAYADKYEGVTVIGGGSVVFKELIPACDVLYRTMIHETFEGDTFFPEIDWSVWEKVATVPGVVDEKNLYAHDYETYHRNDLVPR | CCC[C@H]1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N | 0.0045 | 8.346787 | CCC[C@H]1c2ccccc2C=NN1C(=O)C=Cc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 1.180061 |
MTLSIIVAHDKQRVIGYQNQLPWHLPNDLKHIKQLTTGNTLVMARKTFESIGKPLPNRRNVVLTNQASFHHEGVDVINSLDEIKELSGHVFIFGGQTLYEAMIDQVDDMYITVIDGKFQGDTFFPPYTFEDWEVESSVEGQLDEKNTIPHTFLHLVRRKGK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N | 2.37 | 5.625252 | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | -0.564658 |
MTLSIIVAHDKQRVIGYQNQLPWHLPNDLKHIKQLTTGNTLVMARKTFESIGKPLPNRRNVVLTNQASFHHEGVDVINSLDEIKELSGHVFIFGGQTLYEAMIDQVDDMYITVIDGKFQGDTFFPPYTFEDWEVESSVEGQLDEKNTIPHTFLHLVRRKGK | COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N | 0.73 | 6.136677 | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | -0.236794 |
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVVMGRLTWESIGRPLPGRKNIVISSKPGSDDRVQWVSSVEEAIAACGDVEEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYDPDEWESVFSEFHDADAQNSHSYCFEILERRHHHHHH | CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3 | 0.023 | 7.638272 | CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1 | 0.725847 |
MENLSDVFDIYAICACCKVAPTSAGTKNEPFSPRTFRGLGNKGTLPWKCNSVDMKYFSSVTTYVDESKYEKLKWKRERYLRMEASQGGGDNTSGGDNTHGGDNADKLQNVVVMGRSSWESIPKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFIIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEVYNSKGTTLDFLVYSKV | CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl | 0.00016 | 9.79588 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 2.109044 |
MENLSDVFDIYAICACCKVAPTSAGTKNEPFSPRTFRGLGNKGTLPWKCNSVDMKYFSSVTTYVDESKYEKLKWKRERYLRMEASQGGGDNTSGGDNTHGGDNADKLQNVVVMGRSSWESIPKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFIIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEVYNSKGTTLDFLVYSKV | CCc1c(c(nc(n1)N)N)c2ccccc2 | 0.0073 | 8.136677 | CCc1nc(N)nc(N)c1-c1ccccc1 | 1.045364 |
MENLSDVFDIYAICACCKVAPTSAGTKNEPFSPRTFRGLGNKGTLPWKCNSVDMKYFSSVTTYVDESKYEKLKWKRERYLRMEASQGGGDNTSGGDNTHGGDNADKLQNVVVMGRSSWESIPKQYKPLPNRINVVLSKTLTKEDVKEKVFIIDSIDDLLLLLKKLKYYKCFIIGGAQVYRECLSRNLIKQIYFTRINGAYPCDVFFPEFDESEFRVTSVSEVYNSKGTTLDFLVYSKV | CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl | 0.05 | 7.30103 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 0.509648 |
MSLFKIRMPETVAEGTRLALRAFSLVVAVDERGGIGDGRSIPWNVPEDMKFFRDVTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALQLLASPNYTPSIETVYCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDN... | CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N | 0.0013 | 8.886057 | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC | 1.525775 |
MLSLTRILRKKIPVHELAGKISRPPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKPSPSKRNAVVMGRKTWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPIKRAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCAPCVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERVSTGAGGKKYQFEKLVPRN | CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C | 0.0011 | 8.958608 | CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl | 1.572286 |
MLSLTRILRKKIPVHELAGKISRPPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKPSPSKRNAVVMGRKTWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPIKRAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCAPCVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERVSTGAGGKKYQFEKLVPRN | CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl | 0.0242 | 7.616185 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 0.711687 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALM... | Cc1cc2c(cc1C)NC(=O)C(=C2)CN(CCO)C(=S)Nc3cccc(c3)OC | 0.208 | 6.681937 | COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 | 0.11276 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALM... | [C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O | 7.75 | 5.110698 | O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O | -0.894528 |
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALM... | Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C | 1.9 | 5.721246 | Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccc(O)cc3)cc2c1 | -0.503118 |
MPAVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLASNDGGWVTGKVIGIDGGACM | C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1 | 0.025 | 7.60206 | O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21 | 0.702632 |
MPAVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLASNDGGWVTGKVIGIDGGACM | c1cc2c3c(c1)CCN3C(=O)CC2 | 0.014 | 7.853872 | O=C1CCc2cccc3c2N1CC3 | 0.864063 |
MPAVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLASNDGGWVTGKVIGIDGGACM | c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O | 0.0024 | 8.619789 | O=C1C=Cc2c1cccc2[N+](=O)[O-] | 1.355076 |
MHHHHHHSSGKWGRVLAILKAFEEDCATPISKLRQVADAMTVEMHAGLASDGGSKLKMLISYVDNLPSGDEKGLFYALDLGGTNFRVMRVLLGGKQERVVKQEFEEVSIPPHLMTGGSDELFNFIAEALAKFVATECEDFHLPEGRQRELGFTFAFPVKQTSLSSGSLIKWTKGFSIEEAVGQDVVGALNKALERVGLDMRIAALVNDTVGTLAGGRYYNPDVVAAVILGTGTNAAYVERATAIPKWHGLLPKSGEMVINMEWGNFRSSHLPLTEFDHTLDFESLNPGEQILEKIISGMYLGEILRRVLLKMAEDAAFFG... | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 15 | 4.823909 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.078382 |
MHHHHHHSSGKWGRVLAILKAFEEDCATPISKLRQVADAMTVEMHAGLASDGGSKLKMLISYVDNLPSGDEKGLFYALDLGGTNFRVMRVLLGGKQERVVKQEFEEVSIPPHLMTGGSDELFNFIAEALAKFVATECEDFHLPEGRQRELGFTFAFPVKQTSLSSGSLIKWTKGFSIEEAVGQDVVGALNKALERVGLDMRIAALVNDTVGTLAGGRYYNPDVVAAVILGTGTNAAYVERATAIPKWHGLLPKSGEMVINMEWGNFRSSHLPLTEFDHTLDFESLNPGEQILEKIISGMYLGEILRRVLLKMAEDAAFFG... | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 89 | 4.05061 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.574128 |
MPRYLGLMSGTSLDGMDIVLIEQGDRTTLLASHYLPMPAGLREDILALCVPGPDEIARAAEVEQRWVALAAQGVRELLLQQQMSPDEVRAIGSHGQTIRHEPARHFTVQIGNPALLAELTGIDVVADFRRRDVAAGGQGAPLVPAFHQALFGDDDTSRAVLNIGGFSNVSLLSPGKPVRGFDCGPGNVLMDAWIHHQRGEHFDRDGAWAASGQVNHALLASLLADEFFAARGPKSTGRERFNLPWLQEHLARHPALPAADIQATLLELSARSISESLLDAQPDCEEVLVCGGGAFNTALMKRLAMLMPEARVASTDEYGI... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N | 60 | 4.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | -1.46435 |
MMIIVGVDAGGTKTKAVAYDCEGNFIGEGSSGPGNYHNVGLTRAIENIKEAVKIAAKGEADVVGMGVAGLDSKFDWENFTPLASLIAPKVIIQHDGVIALFAETLGEPGVVVIAGTGSVVEGYNGKEFLRVGGRGWLLSDDGSAYWVGRKALRKVLKMMDGLENKTILYNKVLKTINVKDLDELVMWSYTSSCQIDLVASIAKAVDEAANEGDTVAMDILKQGAELLASQAVYLARKIGTNKVYLKGGMFRSNIYHKFFTLYLEKEGIISDLGKRSPEIGAVILAYKEVGCDIKKLISD | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 18 | 4.744728 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.129144 |
XMEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCL... | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N | 0.00762 | 8.118045 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-] | 1.033419 |
XMEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCL... | CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O | 0.02 | 7.69897 | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 0.764759 |
XMEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCL... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.156 | 6.806875 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.192856 |
MRRRAAAVVLSLSAVLATSAATAPAQTPTATATSAKAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAVVFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNYYIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTEKMSECVGNPHYEPWH | CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2 | 14 | 4.853872 | CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | -1.059173 |
MRRRAAAVVLSLSAVLATSAATAPAQTPTATATSAKAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAVVFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNYYIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTEKMSECVGNPHYEPWH | c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O | 50 | 4.30103 | O=C(O)CCCN1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 | -1.413589 |
MRRRAAAVVLSLSAVLATSAATAPAQTPTATATSAKAAAPACPRFDDPVHAAADPRVDVERITPDPVWRTTCGTLYRSDSRGPAVVFEQGFLPKDVIDGQYDIESYVLVNQPSPYVSTTYDHDLYKTWYKSGYNYYIDAPGGVDVNKTIGDRHKWADQVEVAFPGGIRTEFVIGVCPVDKKTRTEKMSECVGNPHYEPWH | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N | 70 | 4.154902 | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | -1.507268 |
MHHHHHHSSGRENLYFQGPFDAIKQPNRSEEEVTQLAEDFKDWSKASNGWRYSFITANEKEAVEDFSISGYQTANDYLRATDTSTWGVAGADARQYIRTVKSALNKLPKYKGTAYRGTWVKLSLLNKLEEGDVLVEPAFTSTSTLPEVAKRFSVVHPNSPQRLKRVLFEVKINQGGHTIAGLSEYSKEAEVLFAPNAHFRITQIERTSNHTYIGVETVKASAVKNTQKYNLYSGEEVEA | c1ccc2c(c1)C(=NNC2=O)CC(=O)O | 74 | 4.130768 | O=C(O)Cc1n[nH]c(=O)c2ccccc12 | -1.52274 |
MHHHHHHSSGRENLYFQGPFDAIKQPNRSEEEVTQLAEDFKDWSKASNGWRYSFITANEKEAVEDFSISGYQTANDYLRATDTSTWGVAGADARQYIRTVKSALNKLPKYKGTAYRGTWVKLSLLNKLEEGDVLVEPAFTSTSTLPEVAKRFSVVHPNSPQRLKRVLFEVKINQGGHTIAGLSEYSKEAEVLFAPNAHFRITQIERTSNHTYIGVETVKASAVKNTQKYNLYSGEEVEA | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N | 95 | 4.022276 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -1.592292 |
MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N | 33 | 4.481486 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | -1.297902 |
MQVESLQNLQVKIRNDERNHSLTKKYLTDDIVKKYQATKTSLGGTLAQCVNTNAYNPGALLPRSCDLNAYETFRDFFDAVIADYHKVPDGKIQHPKSNFGDLKSLSFTDLNTYGNLVVSTRVRLGRTVEGFGFGPTLTKETRIELENKISTALHNLSGEYEGTYYPLTGMSEEDRIKLVNDHFLFRNDDNVLRDAGGYIDWPTGRGIFINKQKNFLVWINEEDHIRVISMQKGGGLTAVYKRLADAIQELSKSLKFAFNDRLGFITFCPSNLGTTLRASVHAKIPMLASLPNFKEICEKHGIQPRGTHGEHTESVGGIYD... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 3.8 | 5.420217 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.696102 |
ASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAM... | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O | 113 | 3.946922 | CO[P@](=O)(O)[C@@](O)(c1ccccc1)c1sc(CCO[P@@](=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N | -1.6406 |
MSAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLLSQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGFLKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGDVDAKAQKLLVGVDEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGAPSEQQTYDYA... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 150 | 3.823909 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.719461 |
MSAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLLSQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGFLKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGDVDAKAQKLLVGVDEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGAPSEQQTYDYA... | [C@@H]([C@H](C(=O)O)O)(C(=O)O)O | 29,000 | 1.537602 | O=C(O)[C@H](O)[C@@H](O)C(=O)O | -3.185164 |
MAHHHHHHMKTTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDSIRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKVATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLLAKSLNHGLSLAGMANCGKHFPGHGFAEADSHVALPTDDRTLDAILEQDVAPYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFSDDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKARASAESVRRIKRM... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 0.05 | 7.30103 | CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.509648 |
MAHHHHHHMKTTPGPVMLDVVGTTLSRDDARRLAHPNTGGVILFARHFQNRAQLTALTDSIRAVREDILIAVDHEGGRVQRFRTDGFTVLPAMRRLGELWDRDVLLATKVATAVGYILAAELRACGIDMSFTPVLDLDYGHSKVIGDRAFHRDPRVVTLLAKSLNHGLSLAGMANCGKHFPGHGFAEADSHVALPTDDRTLDAILEQDVAPYDWLGLSLAAVIPAHVIYTQVDKRPAGFSRVWLQDILRGKLGFTGAIFSDDLSMEAAREGGTLTQAADAALAAGCDMVLVCNQPDAAEVVLNGLKARASAESVRRIKRM... | CCC(CC)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O/C1=NOC(=O)Nc2ccccc2)CO)O)O | 3 | 5.522879 | CCC(CC)C(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.630287 |
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.