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 |
|---|---|---|---|---|---|
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | COc1ccc(OC)c2nc(Cl)c(cc12)-c1ccccc1 | 30 | 4.522879 | COc1ccc(OC)c2nc(Cl)c(-c3ccccc3)cc12 | -1.271366 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | COc1cc2cc(c(Cl)nc2cc1OC)-c1ccccc1 | 30 | 4.522879 | COc1cc2cc(-c3ccccc3)c(Cl)nc2cc1OC | -1.271366 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | COc1cc2cc(-c3ccccc3)c(nc2cc1OC)-c1ccccc1 | 30 | 4.522879 | COc1cc2cc(-c3ccccc3)c(-c3ccccc3)nc2cc1OC | -1.271366 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | COC(=O)c1cc2cc(OC)c(OC)cc2nc1-c1ccc(cc1)[N+]([O-])=O | 30 | 4.522879 | COC(=O)c1cc2cc(OC)c(OC)cc2nc1-c1ccc([N+](=O)[O-])cc1 | -1.271366 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | O=C(Cc1ccccc1)Nc1cnc2ccccc2c1 | 30 | 4.522879 | O=C(Cc1ccccc1)Nc1cnc2ccccc2c1 | -1.271366 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | N#CC(=Cc1ccnc2ccccc12)C#N | 10 | 5 | N#CC(C#N)=Cc1ccnc2ccccc12 | -0.965494 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | N#CC(=Cc1cccc2ccccc12)C#N | 100 | 4 | N#CC(C#N)=Cc1cccc2ccccc12 | -1.606573 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | NC(=O)C(=C\c1cccc2ccccc12)\C#N | 100 | 4 | N#C/C(=C\c1cccc2ccccc12)C(N)=O | -1.606573 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | CC(NC(=O)C(=C\c1ccc2[nH]ccc2c1)\C#N)c1ccccc1 | 300 | 3.522879 | CC(NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1 | -1.912445 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | Oc1ccc(cc1O)C(=O)C(=C\c1c[nH]c2ccccc12)\C#N | 1 | 6 | N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1 | -0.324415 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | NC(=S)C(=C\c1c[nH]c2ccccc12)\C#N | 6.5 | 5.187087 | N#C/C(=C\c1c[nH]c2ccccc12)C(N)=S | -0.845557 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | N=C(C(C#N)C#N)C(=Cc1c[nH]c2ccccc12)C#N | 20 | 4.69897 | N#CC(=Cc1c[nH]c2ccccc12)C(=N)C(C#N)C#N | -1.158478 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | O=C(\C(=C\c1c[nH]c2ccccc12)C#N)c1ccccc1 | 20 | 4.69897 | N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1ccccc1 | -1.158478 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | NC(=O)C(=C\c1c[nH]c2ccccc12)\C#N | 6.5 | 5.187087 | N#C/C(=C\c1c[nH]c2ccccc12)C(N)=O | -0.845557 |
MRLPGAMPALALKGELLLLSLLLLLEPQISQGLVVTPPGPELVLNVSSTFVLTCSGSAPVVWERMSQEPPQEMAKAQDGTFSSVLTLTNLTGLDTGEYFCTHNDSRGLETDERKRLYIFVPDPTVGFLPNDAEELFIFLTEITEITIPCRVTDPQLVVTLHEKKGDVALPVPYDHQRGFSGIFEDRSYICKTTIGDREVDSDAYYVYRLQVSSINVSVNAVQTVVRQGENITLMCIVIGNEVVNFEWTYPRKESGRLVEPVTDFLLDMPYHIRSILHIPSAELEDSGTYTCNVTESVNDHQDEKAINITVVESGYVRLLG... | COc1cc2cc(c(Cl)nc2cc1OC)-c1ccccc1 | 1.5 | 5.823909 | COc1cc2cc(-c3ccccc3)c(Cl)nc2cc1OC | -0.437303 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CCOC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 12.4 | 4.906579 | CCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | -1.025385 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | COC[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 15.1 | 4.821023 | COC[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | -1.080232 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CCC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 6.67 | 5.175874 | CCC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | -0.852745 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CNC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 40 | 4.39794 | CNC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | -1.351462 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1N)C(O)=O | 1.56 | 5.806875 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1N | -0.448223 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.15 | 6.823909 | COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.203776 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1cnc[nH]1)C(O)=O | 0.61 | 6.21467 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cnc[nH]1 | -0.186794 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1cscn1)C(O)=O | 0.49 | 6.309804 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1 | -0.125806 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1nccs1)C(O)=O | 0.37 | 6.431798 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1 | -0.047598 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ncc[nH]1)C(O)=O | 0.83 | 6.080922 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1 | -0.272538 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccn[nH]1)C(O)=O | 0.057 | 7.244125 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccn[nH]1 | 0.473167 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.26 | 6.585027 | COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.050633 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1cscn1)C(O)=O | 0.35 | 6.455932 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1 | -0.032127 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1nccs1)C(O)=O | 0.31 | 6.508638 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1 | 0.001662 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ncc[nH]1)C(O)=O | 0.35 | 6.455932 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1 | -0.032127 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccn[nH]1)C(O)=O | 0.045 | 7.346787 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccn[nH]1 | 0.538982 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccon1)C(O)=O | 0.24 | 6.619789 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1 | 0.072919 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.22 | 6.657578 | C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.097144 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C)C(O)=O | 0.47 | 6.327902 | C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | -0.114204 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.03 | 7.522879 | C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.65187 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(C)C)C(O)=O | 0.34 | 6.468521 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C | -0.024056 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(F)F)C(O)=O | 0.66 | 6.180456 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F | -0.208728 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O | 0.13 | 6.886056 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl | 0.243617 |
MLPSTIQTLTLFLTSGGVLLSLYVSALLSYLLYSDVLLKFSPKIIAPTMSLDCANASNVQAVNHSATEEMTFLLPEPEWTYPRLSCQGSTFQKALLISPHRFGEAKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVNLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGPASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTYGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTET... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O | 4.6 | 5.337242 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl | -0.749295 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1c1ccon1)C(O)=O | 0.27 | 6.568636 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1 | 0.040126 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.15 | 6.823909 | C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.203776 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C)C(O)=O | 0.3 | 6.522879 | C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.010792 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | C\C=C/[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O | 0.02 | 7.69897 | C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | 0.764759 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(C)C)C(O)=O | 0.39 | 6.408936 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C | -0.062255 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1C=C(F)F)C(O)=O | 0.42 | 6.376751 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F | -0.082888 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O | 0.079 | 7.102373 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl | 0.382293 |
mnpnqkiitigsvsltiatvcflmqiailvttvtlhfkqhecdspasnqvmpcepiiierniteivylnnttiekeicpkvveyrnwskpqcqitgfapfskdnsirlsaggdiwvtrepyvscdpvkcyqfalgqgttldnkhsndtvhdriphrtllmnelgvpfhlgtrqvciawsssschdgkawlhvcitgddknatasfiydgrlvdsigswsqnilrtqesecvcingtctvvmtdgsasgradtrilfieegkivhisplagsaqhveecscyprypgvrcicrdnwkgsnrpvvdinmedysidssyvcsg... | CC(C)C[C@H](NC(C)=O)[C@@H]1N[C@H](C[C@H]1\C=C/Cl)C(O)=O | 3 | 5.522879 | CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl | -0.630287 |
MENQEKASIAGHMFDVVVIGGGISGLSAAKLLTEYGVSVLVLEARDRVGGRTYTIRNEHVDYVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRGAFPPVWNPIAYLDYNNLWRTIDNMGKEIPTDAPWEAQHADKWDKMTMKELIDKICWTKTARRFAYLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSVTNGGQERKFVGGSGQVSERIMDLLGDQVKLNHPVTHVDQSSDNIIIETLNHEHYECKYVINAIPPTLTAKIHFRPELPAERNQLIQRLPMGAVIKCMMYYKEAFWKKKDY... | N[C@@H]1CCN(C1)C1CCC(CC1)N[C@H]1C[C@@H]1c1ccccc1 | 20 | 4.69897 | N[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccccc3)CC2)C1 | -1.158478 |
MKTIIALSYILCLVFAQKLPGNDNSTATLCLGHHAVPNGTLVKTITNDQIEVTNATELVQSSSTGRICGSPHRILDGKNCTLIDALLGDPHCDGFQNKEWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFINEDFNWTGVAQDGGSYACKRGSVNSFFSRLNWLHKLEYKYPALNVTMPNNGKFDKLYIWGVHHPSTDSDQTSLYVRASGRVTVSTKRSQQTVTPNIGSRPWVRGQSSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRNGKSSIMRSDAPIGNCSSECITPNGSIPNDKPFQNVNRITYGA... | CC(=O)Nc1c(cc(cc1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N | 100 | 4 | CC(=O)Nc1c(N=C(N)N)cc(C(=O)O)cc1[C@H](O)[C@H](O)CO | -1.606573 |
MKTIIALSYILCLVFAQKLPGNDNSTATLCLGHHAVPNGTLVKTITNDQIEVTNATELVQSSSTGRICGSPHRILDGKNCTLIDALLGDPHCDGFQNKEWDLFVERSKAYSNCYPYDVPDYASLRSLVASSGTLEFINEDFNWTGVAQDGGSYACKRGSVNSFFSRLNWLHKLEYKYPALNVTMPNNGKFDKLYIWGVHHPSTDSDQTSLYVRASGRVTVSTKRSQQTVTPNIGSRPWVRGQSSRISIYWTIVKPGDILLINSTGNLIAPRGYFKIRNGKSSIMRSDAPIGNCSSECITPNGSIPNDKPFQNVNRITYGA... | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N | 0.003 | 8.522879 | CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 1.292949 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.13 | 6.886056 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.243617 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | COCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 2 | 5.69897 | COCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.517399 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OCCC(F)(F)F)C(O)=O | 0.225 | 6.647818 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCC(F)(F)F | 0.090887 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OCC=C)C(O)=O | 2.2 | 5.657578 | C=CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.543935 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1OC1CCCC1)C(O)=O | 0.022 | 7.657578 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCC1 | 0.738223 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C(F)(F)F)C(O)=O | 0.1 | 7 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F | 0.316664 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)CC)C(O)=O | 1.5 | 5.823909 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)CC | -0.437303 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N)[C@H]1NS(C)(=O)=O)C(O)=O | 25 | 4.60206 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NS(C)(=O)=O | -1.220605 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N=CN)[C@H]1NC(C)=O)C(O)=O | 0.14 | 6.853872 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=CN)[C@H]1NC(C)=O | 0.222984 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O | 0.0018 | 8.744727 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O | 1.435172 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCO[C@@H]1C=C(C[C@H](N=C(N)NC)[C@H]1NC(C)=O)C(O)=O | 0.0046 | 8.337242 | CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)NC)[C@H]1NC(C)=O | 1.173942 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCN(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.065 | 7.187087 | CCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.436601 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCCN(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.18 | 6.744728 | CCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.153014 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)N(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.006 | 8.221848 | CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 1.099965 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CN(CCc1ccccc1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.1 | 7 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N(C)CCc1ccccc1 | 0.316664 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CN(C1CCCCC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.2 | 6.69897 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N(C)C1CCCCC1 | 0.12368 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCN(CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.09 | 7.045757 | CCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.345998 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCCN(CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.085 | 7.070581 | CCCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.361912 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCN(CCC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.012 | 7.920819 | CCCN(CCC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.906981 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCN[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.2 | 6.69897 | CCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.12368 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.011 | 7.958607 | CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.931207 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 2.7 | 5.568636 | CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.600953 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC(C)C(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 6.4 | 5.19382 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C | -0.84124 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)C(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 4 | 5.39794 | CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.710383 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)N(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.06 | 7.221849 | CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.458886 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CN(CCc1ccccc1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.565 | 6.247952 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N(C)CCc1ccccc1 | -0.165458 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CN(C1CCCCC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 1 | 6 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N(C)C1CCCCC1 | -0.324415 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCCCN(CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.175 | 6.756962 | CCCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.160857 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCCN(CCC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.06 | 7.221849 | CCCN(CCC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.458886 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCCN[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.24 | 6.619789 | CCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.072919 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.1 | 7 | CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.316664 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.5 | 6.30103 | CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.131431 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CC(C)C(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 1.7 | 5.769551 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C | -0.472151 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)C(=O)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 3.2 | 5.49485 | CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.648256 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.004 | 8.39794 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 1.212854 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCS[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.212 | 6.673664 | CCCS[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.107457 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCCC[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.22 | 6.657578 | CCCC[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.097144 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)CC(C(O)=O)=C1Cl | 3.1 | 5.508638 | CCC(CC)O[C@@H]1C(Cl)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.639417 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)CC(C(O)=O)=C1SC | 3.4 | 5.468521 | CCC(CC)O[C@@H]1C(SC)=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.665135 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)C(=O)N1N=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 6 | 5.221849 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.823271 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)C(=O)N1N=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O | 0.14 | 6.853872 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O | 0.222984 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CCC(CC)C(=O)N1N=C(C[C@@H](N)[C@H]1NC(C)=O)C(O)=O | 160 | 3.79588 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O | -1.73743 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)C(=O)N1N=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 62 | 4.207608 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -1.47348 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)C(=O)N1N=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O | 22 | 4.657578 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O | -1.185014 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CCC(CC)C(=O)N1N=C(C[C@@H](N)[C@H]1NC(C)=O)C(O)=O | 1,000 | 3 | CCC(CC)C(=O)N1N=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O | -2.247652 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC[C@H](CC(O)=O)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.45 | 6.346787 | CC[C@H](CC(=O)O)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.102097 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC[C@@H](CC(O)=O)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 1.15 | 5.939302 | CC[C@@H](CC(=O)O)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | -0.363327 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC[C@H](CCO)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.03 | 7.522879 | CC[C@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.65187 |
MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSC... | CC[C@@H](CCO)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.04 | 7.39794 | CC[C@@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.571775 |
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTK... | CC[C@H](CCO)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O | 0.085 | 7.070581 | CC[C@H](CCO)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.361912 |
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.