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 |
|---|---|---|---|---|---|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | C[n+]1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N | 22.5 | 4.647818 | C[n+]1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1 | -1.191271 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCNC(=N)N)NCC(=O)O | 0.0042 | 8.376751 | N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O | 1.19927 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NC)N | 0.00243 | 8.614394 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)NC)C2CCCCC2)cc1 | 1.351618 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CO)Cl | 0.48363 | 6.315487 | O=C(NCc1cc(Cl)ccc1CO)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1 | -0.122163 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)C4(CC4)/C(=NOCC(=O)OCC)/c5ccccn5)N | 0.14 | 6.853872 | [H]/N=C(\N)c1ccc(NCc2nc3cc(C4(C(=NOCC(=O)OCC)c5ccccn5)CC4)ccc3n2C)cc1 | 0.222984 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CC(C)N1CCC(CC1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O | 0.1 | 7 | CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1 | 0.316664 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(c3ccccn3)(F)F | 0.0042 | 8.376751 | Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F | 1.19927 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F | 13 | 4.886056 | NCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 | -1.038541 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cccc(c4)Cl)N | 0.047 | 7.327902 | N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 | 0.526875 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c3ccccc3)c4ccccc4)N)N | 0.0001 | 10 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc1 | 2.239901 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C | 0.00817 | 8.087778 | [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1 | 1.014015 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(N)/NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 | 0.00351 | 8.454693 | [H]/N=C(\N)NCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN | 1.249237 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(n3C)CNc4ccc(cc4)C(=N)N | 0.0045 | 8.346787 | CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 | 1.180061 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O | 0.008 | 8.09691 | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1 | 1.01987 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | Cc1ccnc(c1F)CNC(=O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)(F)F)C | 0.001 | 9 | Cc1ccnc(CNC(=O)Cn2c(C)c[nH+]c(NCC(F)(F)c3cccc[nH+]3)c2=O)c1F | 1.598822 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F | 0.0023 | 8.638272 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1F | 1.366926 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | COc1ccc(cc1)S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O | 0.0037 | 8.431798 | COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2N2C=NNN2)cc1 | 1.23456 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F | 11 | 4.958607 | C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1[O-] | -0.99203 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1cc(cc2c1cc3ccc(cc3n2)N)N | 530 | 3.275724 | Nc1ccc2cc3ccc(N)cc3nc2c1 | -2.070891 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | C[n+]1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N | 74.800003 | 4.126099 | C[n+]1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1 | -1.525734 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O | 4 | 5.39794 | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1 | -0.710383 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N | 0.023 | 7.638272 | NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(C(N)=[NH2+])ccc4[nH+]3)[nH]c2c1 | 0.725847 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N | 0.005 | 8.30103 | CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 | 1.150727 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | Cn1c2ccc(cc2nc1Cc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccccc4 | 1.5 | 5.823909 | Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 | -0.437303 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccncc3)N | 64 | 4.19382 | N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 | -1.482319 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N | 0.76 | 6.119186 | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])cc2c1 | -0.248007 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | Cc1cc(c(c(c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C)C)OC | 12 | 4.920819 | COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2)c(C)c1C | -1.016255 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O | 0.007 | 8.154902 | CN(C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1 | 1.057047 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | C[n+]1ccc(c(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl | 55.400002 | 4.25649 | C[n+]1ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)c1 | -1.442142 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(c1ccc(cn1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)/N | 0.0202 | 7.694649 | [H]/N=C(/N)c1ccc(CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1 | 0.761988 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/N)N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)c3ccc4ccccc4c3 | 0.00027 | 9.568636 | [H]/N=C(/N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1 | 1.963362 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6 | 0.000806 | 9.093422 | Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 | 1.658712 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1ccc(cc1)C[C@H](C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3 | 0.16 | 6.79588 | N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 | 0.185807 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(N)/N1CCCCC1 | 107 | 3.970616 | [H]/N=C(\N)N1CCCCC1 | -1.62541 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(c1ccccc1)/N | 355 | 3.449772 | [H]/N=C(/N)c1ccccc1 | -1.959313 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | COc1ccc(cc1)C(=O)Nc2ccccn2 | 1,003 | 2.998699 | COc1ccc(C(=O)Nc2ccccn2)cc1 | -2.248486 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1cc(sc1C(=O)N)Cl | 475 | 3.323306 | NC(=O)c1ccc(Cl)s1 | -2.040387 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl | 0.0471 | 7.326979 | [H]/N=C(/N)NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F | 0.526283 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N | 0.021 | 7.677781 | C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(=N)N)c1)C1CCCC1 | 0.751175 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3Cl)Cl)N | 0.27 | 6.568636 | N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl | 0.040126 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(cc5)Cl)C(C)C)/N | 0.008 | 8.09691 | [H]/N=C(/N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(C)C)[C@H]3[C@@H]3CCCN32)cc1 | 1.01987 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(cc5)OC)C(C)C)/N | 0.015 | 7.823909 | [H]/N=C(/N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(OC)cc4)[C@H](C(C)C)[C@H]3[C@@H]3CCCN32)cc1 | 0.844854 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2C[C@@H](C4)O)C(=O)N(C3=O)Cc5ccc6c(c5)OCO6)/N | 0.036 | 7.443697 | [H]/N=C(/N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1 | 0.601109 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1cc[n+](c(c1)C(CNC2=NC=C(N(C2=O)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)Cl)(F)F)[O-] | 0.000001 | 11.853872 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1 | 3.428379 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(cc1)C[C@H]2CNCCCNCCc3ccccc3CNC(=O)CN4C(=CN=C(C4=O)N2)Cl | 0.00009 | 10.045757 | O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccccc2CN1 | 2.269235 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1cc2c(cc1Cl)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)CCNC(=O)CO2)C4CCCCC4 | 0.0013 | 8.886057 | O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1 | 1.525775 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl | 0.00074 | 9.130768 | CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 | 1.682655 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | C[C@H](c1cccc(c1)Cl)NC(=O)Cc2c(ccc([n+]2[O-])NCC(c3cccc[n+]3[O-])(F)F)Cl | 0.00066 | 9.180456 | C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2[O-])[n+]1[O-])c1cccc(Cl)c1 | 1.714508 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-] | 0.00077 | 9.113509 | NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2c[n+]([O-])ccc21 | 1.67159 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | Cc1c(n(cn1)CC(=O)NC(C)(C)C)CNC(=O)CN2C(=CC=C(C2=O)NS(=O)(=O)Cc3ccccc3)C | 0.00036 | 9.443698 | Cc1ncn(CC(=O)NC(C)(C)C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O | 1.883267 |
DCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4Cl)Cl)N | 0.003 | 8.522879 | N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 | 1.292949 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | 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 | 0.008 | 8.09691 | 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 | 1.01987 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(N)/NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)[N+](=O)[O-] | 1.9 | 5.721246 | [H]/N=C(\N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1 | -0.503118 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | 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 | 0.095 | 7.022276 | 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 | 0.330945 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | 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 | 0.01 | 8 | 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 | 0.957743 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc2ccccc2 | 10.6 | 4.974694 | [H]/N=C(/N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NS(=O)(=O)Cc1ccccc1 | -0.981717 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)Nc4ccc5c(c4)sc(n5)N | 0.128 | 6.89279 | Nc1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc3ccccc3)cc2s1 | 0.247934 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(N)/NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c2cccc3c2NC[C@H](C3)C | 0.042 | 7.376751 | [H]/N=C(\N)NCCC[C@H](NS(=O)(=O)c1cccc2c1NC[C@@H](C)C2)C(=O)N1CC[C@@H](C)C[C@@H]1C(=O)O | 0.558191 |
XYEPIPEEFAQ | Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O | 0.011 | 7.958607 | Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N | 0.931207 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/N)NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2CN(CC(=O)N3CCC[C@H]3CC(=O)N1)Cc4ccccc4CO)C(=O)N | 0.042 | 7.376751 | [H]/N=C(/N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc2ccccc2CO)Cc2ccccc2CSC[C@@H](C(N)=O)NC1=O | 0.558191 |
SGEADCGLRPLFEKKSLEDKTERELLESYI | c1ccc(cc1)CS(=O)(=O)N[C@@H]2CC[C@H]3N(C2=O)[C@@H](CS3)C(=O)NCCCNC(=N)N | 0.145 | 6.838632 | N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21 | 0.213214 |
SGEADCGLRPLFEKKSLEDKTERELLESYI | [H]/N=C(N)/N=C1/N(c2ccc(cc2S1)O)CC(=O)OCC | 95 | 4.022276 | [H]/N=C(N)/N=c1\sc2cc(O)ccc2n1CC(=O)OCC | -1.592292 |
SGEADCGLRPLFEKKSLEDKTERELLESYI | [H]/N=C(c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cccc(c3)C)/N | 11 | 4.958607 | [H]/N=C(/N)c1ccc(CNc2cc(C(=O)c3cccc(C)c3)ccn2)cc1 | -0.99203 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)N | 0.00078 | 9.107905 | NC1CCC(CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1 | 1.667998 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(cc1)CS(=O)(=O)[N@]2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NCC4CCN(CC4)C(=NO)N | 0.014 | 7.853872 | NC(=NO)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1 | 0.864063 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | CCCCNc1cc(nc2n1nc(n2)Nc3cc(ccc3C)Cl)C | 1 | 6 | CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12 | -0.324415 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | [H]/N=C(c1ccc(cc1)CNC(=O)Cc2c(ccc(c2O)NS(=O)(=O)c3cccc4c3cccc4)C)/N | 0.017 | 7.769551 | [H]/N=C(/N)c1ccc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3cccc4ccccc34)c2O)cc1 | 0.810007 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5cncn5 | 4.6 | 5.337242 | FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCCN1 | -0.749295 |
ADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N | 1.1 | 5.958607 | Nc1ncc(C2CCC(NC(=O)[C@@H]3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1 | -0.350951 |
XYEPIPEEFAQ | [H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)N | 0.00139 | 8.856985 | [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1 | 1.507138 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR | [H]/N=C(C1CCC(CC1)CNC(=O)[C@@H]2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/N | 0.000016 | 10.79588 | [H]/N=C(/N)C1CCC(CNC(=O)[C@@H]2C=C(C)Cn3c(=O)n(CC(c4ccccc4)c4ccccc4)c(=O)n32)CC1 | 2.750123 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | [H]/N=C(c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)/N | 0.0473 | 7.325139 | [H]/N=C(/N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCC2)cn1 | 0.525104 |
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS | [H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)N | 0.006 | 8.221848 | [H]/N=C(\N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | 1.099965 |
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS | Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c3ccccc3 | 0.023 | 7.638272 | Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2cc[nH+]cc2)c1 | 0.725847 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1cc(ccc1CN2[C@@H]([C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)N)C(F)F)F | 0.022 | 7.657578 | NC(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1 | 0.738223 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR | c1ccc(cc1)C[C@H](C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O)[C@@H](Cc5ccccc5)O | 0.028 | 7.552842 | N=C(N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)Cc2ccccc2)C1 | 0.671079 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)N | 0.0018 | 8.744727 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1 | 1.435172 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I | 20 | 4.69897 | NC(=[NH2+])c1cc2c(I)cccc2s1 | -1.158478 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | CSc1[nH]c(nn1)c2ccc(cc2)Cl | 1,000 | 3 | CSc1nnc(-c2ccc(Cl)cc2)[nH]1 | -2.247652 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N | 3.1 | 5.508638 | CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 | -0.639417 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)N)N | 0.00429 | 8.367542 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(N)=O)C2CCCCC2)cc1 | 1.193367 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl | 0.367 | 6.435334 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O | -0.045332 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | [H]/N=C(N)/N1CC=C(C1)CCNC(=O)[C@@H]2C[C@@H]3C[C@@H]([C@H](C[C@@H]3N2C(=O)[C@@H]([C@@H](C(C)C)Cl)NC(=O)[C@@H](COS(=O)(=O)O)OC)O)O | 0.0057 | 8.244125 | [H]/N=C(\N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3N2C(=O)[C@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@H](Cl)C(C)C)C1 | 1.114246 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl | 0.017 | 7.769551 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 0.810007 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 40 | 4.39794 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | -1.351462 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl | 400 | 3.39794 | Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1 | -1.992541 |
XYEPIPEEFAQ | [H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)N | 0.00098 | 9.008774 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1 | 1.604446 |
XYEPIPEEFAQ | Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O | 0.0062 | 8.207608 | Cn1c(CNC(=O)c2cccn2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)ccc1C(=N)N | 1.090836 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR | c1cc(ccc1S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)C(=N)N)Br | 0.000043 | 10.366531 | N=C(N)C1CCC(CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)n32)CC1 | 2.474876 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | c1cc(ccc1CN2C(=O)[C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(=[NH2+])N)F | 0.057 | 7.244125 | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 | 0.473167 |
EEPGSGIGYPYDNNTLPYVAPGPTDSRAPCPALNALANHGYIPHDGRAISRETLQNAFLNHMGIANSVIELALTNAFVVCEYVTGSDCGDSLVNLTLLAEPHAFEHDHSFSRKDYKQGVANSNDFIDNRNFDAETFQTSLDVVAGKTHFDYADMNEIRLQRESLSNELDFPGWFTESKPIQNVESGFIFALVSDFNLPDNDENPLVRIDWWKYWFTNESFPYHLGWHPPSPAREIEFVTSASSAVLAASVTSTPSSLPSGAIGPGAEAVPLSFASTMTPFLLATNAPYYAQDPTLGPND | C1CC(=O)CC1=O | 33,000 | 1.481486 | O=C1CCC(=O)C1 | -3.221139 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 0.001 | 9 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | 1.598822 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 42 | 4.376751 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -1.365046 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 0.5 | 6.30103 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | -0.131431 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 3,700 | 2.431798 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | -2.611914 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 0.8 | 6.09691 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -0.262288 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 0.029 | 7.537602 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | 0.661309 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 5 | 5.30103 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -0.77251 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 17 | 4.769551 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | -1.11323 |
ALPQTVRIGTDTTYAPFSSKDAKGEFIGFDIDLGNEMCKRMQVKCTWVASDFDALIPSLKAKKIDAIISSLSITDKRQQEIAFSDKLYAADSRLIAAKGSPIQPTLESLKGKHVGVLQGSTQEAYANDNWRTKGVDVVAYANQDLIYSDLTAGRLDAALQDEVAASEGFLKQPAGKEYAFAGPSVKDKKYFGDGTGVGLRKDDTELKAAFDKALTELRQDGTYDKMAKKYFDFNVYGD | C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N | 9 | 5.045757 | NC(=[NH2+])NCCC[C@H](N)C(=O)O | -0.93616 |
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.