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 |
|---|---|---|---|---|---|
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | CC[C@@H](C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl | 0.13 | 6.886056 | CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | 0.243617 |
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O | 0.082 | 7.086186 | C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | 0.371916 |
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O | 0.074 | 7.130768 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 0.400497 |
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F | 0.15 | 6.823909 | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | 0.203776 |
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O | 0.13 | 6.886056 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 0.243617 |
MSATKSIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIFDCPNSRLMEQKKFVKGALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANLLIGVLMGGQHTSA... | c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O | 0.11 | 6.958607 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 0.290128 |
MAKKTPPLVFYWIPWFGSAASYGQQPYEFFESCRQKYGDVFSFMLLGKIMTVYLGPKGHEFVFNAKLSDVSAEEAYKHLTTPVFGTGVIYDCPNSRLMEQKKFAKFALTTDSFKRYVPKIREEILNYFVTDESFKLKEKTHGVANVMKTQPEITIFTASRSLFGDEMRRIFDRSFAQLYSDLDKGFTPINFVFPNLPLPHYWRRDAAQKKISATYMKEIKLRRERGDIDPNRDLIDSLLIHSTYKDGVKMTDQEIANLLIGILMGGQHTSASTSAWFLLHLGEKPHLQDVIYQEVVELLKEKGGDLNDLTYEDLQKLPSV... | c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F | 0.0207 | 7.68403 | O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 | 0.755181 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | CC[C@H](c1ccccc1)C(=O)Nc2ccncc2 | 5 | 5.30103 | CC[C@@H](C(=O)Nc1ccncc1)c1ccccc1 | -0.77251 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | c1cc(ccc1C(=O)c2ccc(cc2)O)O | 29.5 | 4.530178 | O=C(c1ccc(O)cc1)c1ccc(O)cc1 | -1.266687 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O | 100 | 4 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | -1.606573 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2 | 35.400002 | 4.450997 | CSCC[C@H](NC(=O)C1CCC(C)CC1)C(=O)Nc1ccncc1 | -1.317448 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2 | 58.299999 | 4.234332 | Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1 | -1.456348 |
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP... | c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4 | 7.2 | 5.142667 | O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 | -0.874033 |
MAKKTPPVVFHWFPFIGSTISYGIDPYKFFFDCRAKYGDIFTFILLGKKTTVYLGTKGNDFILNGKLRDVCAEEVYSPLTTPVFGRHVVYDCPNAKLMEQKKFVKYGLTSDALRSYVPLITDEVESFVKNSPAFQGHKGVFDVCKTIAEITIYTASRSLQGKEVRSKFDSTFAELYHNLDMGFAPINFMLPWAPLPHNRKRDAAQRKLTETYMEIIKARRQAGSKKDSEDMVWNLMSCVYKNGTPVPDEEIAHMMIALLMAGQHSSSSTASWIVLRLATRPDIMEELYQEQIRVLGSDLPPLTYDNLQKLDLHAKVIKET... | c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl | 0.02 | 7.69897 | O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1 | 0.764759 |
GKLPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTYLLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKKMLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTASHCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAHREIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIGLLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQLKDLNLLDRCIKETLRLRPPI... | c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F | 0.103 | 6.987163 | O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 | 0.308434 |
STTEVVMENVTAFWEEGFGELFEKAKQNNNNRKTSNGDDSLSFSNFSLLGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMMIMGELEPSEGKIKHSGRISFCSQNSWIMPGTIKENIIGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLRPDFSSKLMGCDSFDQFSAERRNSILTETLHRFSLEGDAPVS | 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 | 1.4 | 5.853872 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.418095 |
TNWESLYEKALDKVEASIRKVRGVLLAYNTNIDAIKYLKREDLEKRIEKVGKEEVLRYSEELPKEIETIPQLLGSILWSIKRGKAAELLVVSREVREYMRKWGWDELRMGGQVGIMANLLGGVYGIPVIAHVPQLSELQASLFLDGPIYVPTFERGELRLIHPREFRKGEEDCIHYIYEFPRNFKVLDFEAPRENRFIGAADDYNPILYVREEWIERFEEIAKRSELAIISGLHPLTQENHGKPIKLVREHLKILNDLGIRAHLEFAFTPDEVVRLEIVKLLKHFYSVGLNEVELASVVSVMGEKELAERIISKDPADPI... | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 16.85 | 4.7734 | Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.110762 |
MMYKEPFGVKVDFETGIIEGAKKSVRRLSDMEGYFVDERAWKELVEKEDPVVYEVYAVEQEEKEGDLNFATTVLYPGKVGKEFFFTKGHFHAKLDRAEVYVALKGKGGMLLQTPEGDAKWISMEPGTVVYVPPYWAHRTVNIGDEPFIFLAIYPADAGHDYGTIAEKGFSKIVIEENGEVKVVDNPRW | C([C@H]([C@H]([C@@H](C(=O)NO)O)O)O)OP(=O)(O)O | 3 | 5.522879 | O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.630287 |
AALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAKTAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLA... | C([C@H]([C@H]([C@@H](C(=O)NO)O)O)O)OP(=O)(O)O | 0.2 | 6.69897 | O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | 0.12368 |
AALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAKTAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLA... | C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)OP(=O)(O)O | 2 | 5.69897 | O=C(O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.517399 |
AALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAKTAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLA... | C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O | 43 | 4.366531 | O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -1.371597 |
MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ | c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O | 0.41 | 6.387216 | O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 | -0.076179 |
MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ | c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br | 0.7 | 6.154902 | O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12 | -0.225111 |
NDLSGKTVIITGGARGLGAEAARQAVAAGARVVLADVLDEEGAATARELGDAARYQHLDVTIEEDWQRVVAYAREEFGSVDGLVNNAGISTGMFLETESVERFRKVVEINLTGVFIGMKTVIPAMKDAGGGSIVNISSAAGLMGLALTSSYGASKWGVRGLSKLAAVELGTDRIRVNSVHPGMTYTPMTAETGIRQGEGNYPNTPMGRVGNEPGEIAGAVVKLLSDTSSYVTGAELAVDGGWTTGPTVKYVMGQ | CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C | 1 | 6 | CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | -0.324415 |
ATVHELSRDKKKDTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYMEEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKYCGFHEDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSEKPKLLPLELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDPYTQRIEV... | Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C | 200 | 3.69897 | Cc1ccnc(-n2c(S)nc3sc(C)c(C)c3c2=O)c1 | -1.799557 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](N2C(=N/C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N | 0.00017 | 9.769551 | COC(=O)/N=c1/nc2n([nH]1)[C@H](c1ccc(C#N)cc1)C(C#N)=C(C)N2c1cccc(C(F)(F)F)c1 | 2.092165 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C | 0.0035 | 8.455932 | CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1 | 1.250031 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C | 0.0065 | 8.187087 | CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2[nH]cc[n+]2[C@@H]1c1ccc(C#N)cc1 | 1.07768 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | Cc1c(c(on1)C)C2=C(N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)S(=O)(=O)C)c4cccc(c4)Cl)C | 0.017 | 7.769551 | Cc1noc(C)c1-c1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n(-c2cccc(Cl)c2)c1C | 0.810007 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N | 0.005 | 8.30103 | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(=O)N2CCN(C(C)C)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 | 1.150727 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1 | 0.028 | 7.552842 | CN1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1 | 0.671079 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO | 0.006 | 8.221848 | CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1 | 1.099965 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N | 0.00054 | 9.267606 | CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1 | 1.770378 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C | 0.015 | 7.823909 | CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1 | 0.844854 |
MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVRNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP | 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 | 425 | 3.371611 | 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 | -2.00942 |
MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVRNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP | c1ccc(cc1)[C@@H](C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)[C@H]5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)([O-])OP(=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)[O-])[O-])O)O)C3=S | 0.092 | 7.036212 | NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H]([O-])[C@@H]3[O-])[C@@H](O)[C@H]2O)C=C[C@@H]1n1cc2c(=S)n([C@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1 | 0.339879 |
SSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKRAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYKHHHHHH | 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 | 85.5 | 4.068034 | 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 | -1.562958 |
QMPKTLRIRNGDKVRSTFSAQEYANRQARLRAHLAAENIDAAIFTSYHNINYYSDFLYCSFGRPYALVVTEDDVISISANIDGGQPWRRTVGTDNIVYTDWQRDNYFAAIQQALPKARRIGIEHDHLNLQNRDKLAARYPDAELVDVAAACMRMRMIKSAEEHVMIRHGARIADIGGAAVVEALGDQVPEYEVALHATQAMVRAIADTFEDVELMDTWTWFQSGINTDGAHNPVTTRKVNKGDILSLNCFPMIAGYYTALERTLFLDHCSDDHLRLWQVNVEVHEAGLKLIKPGARCSDIARELNEIFLKHDVLQYRTFG... | CN(CC(=O)O)C(=O)N | 220 | 3.657577 | CN(CC(=O)O)C(N)=O | -1.826093 |
KHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFASIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDELEYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVGVMDMGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSHQFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLLALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDILNGQYPDDEYLYQYCLLSSYYYAL... | CCN(CC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O | 500 | 3.30103 | CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O | -2.054668 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | c1ccc(cc1)CCC(=O)O | 90 | 4.045757 | O=C(O)CCc1ccccc1 | -1.577239 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | C(CC(=O)O)C(=O)O | 2,400 | 2.619789 | O=C(O)CCC(=O)O | -2.491397 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | c1ccc(cc1)CCC(=O)O | 120 | 3.920819 | O=C(O)CCc1ccccc1 | -1.657334 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | C(CC(=O)O)CC(=O)O | 1,500 | 2.823909 | O=C(O)CCCC(=O)O | -2.36054 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | C(=C/C(=O)O)/C(=O)O | 3,400 | 2.468521 | O=C(O)/C=C\C(=O)O | -2.588372 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | c1ccc(cc1)CCC(=O)O | 410 | 3.387216 | O=C(O)CCc1ccccc1 | -1.999416 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | c1ccc(cc1)CCC(=O)O | 600 | 3.221849 | O=C(O)CCc1ccccc1 | -2.105429 |
MFENITAAPADPILGLADLFRADERPGKINLGIGLYYDETGKIPVLTSVKKAEQYLLENETTKLYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRDNYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR... | C(=C/C(=O)O)/C(=O)O | 440 | 3.356547 | O=C(O)/C=C\C(=O)O | -2.019077 |
MNIILKISGKFFDEDNVDNLIVLRQSIKELADNGFRVGIVTGGGSTARRYIKLAREIGIGEAYLDLLGIWASRLNAYLVMFSLQDLAYMHVPQSLEEFIQDWSHGKVVVTGGFQPGQSTAAVAALVAEASSSKTLVVATNVDGVYEKDPRIYADVKLIPHLTTQDLRKILEGSQSVQAGTYELLDPLAIKIVERSKIRVIVMNYRKLNRIIDILKGEEVSSIIEPV | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 14 | 4.853872 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.059173 |
MKLAILGAGCYRTHAASGITNFSRACEVAEMVGKPEIAMTHSTITMGAELKELAGVDEVVVADPVFDNQFTVIDDFAYEDVIEAHKEDPEKIMPQIREKVNEVAKELPKPPEGAIHFTHPEDLGFEITTDDREAVADADFIMTWFPKGDMQPDIINKFIDDIKPGAIVTHACTIPTTKFYKIFEQKHGDLVTKPETLNVTSYHPGAVPEMKGQVYIAEGYASEDAIETLFELGQKARGNAYRLPAELLGPVCDMCSALTAITYAGILSYRDSVTQVLGAPASFAQMMAKESLEQITALMEKVGIDKMEENLDPGALLGTA... | C=Nc1ccc2ccccc2c1 | 0.01 | 8 | C=Nc1ccc2ccccc2c1 | 0.957743 |
MKLAILGAGCYRTHAASGITNFSRACEVAEMVGKPEIAMTHSTITMGAELKELAGVDEVVVADPVFDNQFTVIDDFAYEDVIEAHKEDPEKIMPQIREKVNEVAKELPKPPEGAIHFTHPEDLGFEITTDDREAVADADFIMTWFPKGDMQPDIINKFIDDIKPGAIVTHACTIPTTKFYKIFEQKHGDLVTKPETLNVTSYHPGAVPEMKGQVYIAEGYASEDAIETLFELGQKARGNAYRLPAELLGPVCDMCSALTAITYAGILSYRDSVTQVLGAPASFAQMMAKESLEQITALMEKVGIDKMEENLDPGALLGTA... | Cc1ccc(cc1)CS(=O)(=O)CNC | 0.002 | 8.69897 | CNCS(=O)(=O)Cc1ccc(C)cc1 | 1.405838 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1c(c(cc(c1Cl)Cl)O)O | 0.02 | 7.69897 | Oc1cc(Cl)c(Cl)cc1O | 0.764759 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | Cc1cccc(c1O)O | 6.5 | 5.187087 | Cc1cccc(O)c1O | -0.845557 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1cc(c(cc1C(=O)O)O)O | 310 | 3.508638 | O=C(O)c1ccc(O)c(O)c1 | -1.921574 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1cc(c(c(c1)Cl)O)O | 0.7 | 6.154902 | Oc1cccc(Cl)c1O | -0.225111 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1ccc(c(c1)O)O | 3 | 5.522879 | Oc1ccccc1O | -0.630287 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1cc(c(cc1Cl)O)O | 1.5 | 5.823909 | Oc1ccc(Cl)cc1O | -0.437303 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | Cc1ccc(c(c1)O)O | 4 | 5.39794 | Cc1ccc(O)c(O)c1 | -0.710383 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1c(cc(c(c1O)O)Cl)Cl | 0.09 | 7.045757 | Oc1cc(Cl)cc(Cl)c1O | 0.345998 |
GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA | c1cc(c(c(c1)O)O)O | 4.5 | 5.346787 | Oc1cccc(O)c1O | -0.743176 |
MKKLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPGEWMSLVGLNADDFPPANEPVIAKLKRL | C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O | 0.052 | 7.283997 | Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | 0.498728 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNc1c2c3nc(n1)OCCOCCOc4cccc(c4)CN3C(=O)N2 | 0.0004 | 9.39794 | CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2 | 1.853933 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4 | 0.048 | 7.318759 | C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 0.521013 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N | 0.003 | 8.522879 | CN(C)C(=O)Cc1ccc(-c2nc(N)nc3ccccc23)cc1 | 1.292949 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | c1ccc(cc1)[C@H]2CCCN2c3ccnc4c3cc[nH]4 | 0.005 | 8.30103 | c1ccc([C@H]2CCCN2c2ccnc3[nH]ccc23)cc1 | 1.150727 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNC(=O)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Cl)OC)OC | 0.0005 | 9.30103 | CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F | 1.791806 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNc1cc(nc(n1)N)c2cccc(c2Cl)Cl | 0.0008 | 9.09691 | CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 | 1.660949 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C | 0.47 | 6.327902 | COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C | -0.114204 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N | 0.17 | 6.769551 | Nc1nc(SCCc2ccccc2)c2[nH]cnc2n1 | 0.168928 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4 | 0.781 | 6.107349 | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | -0.255596 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C | 0.0023 | 8.638272 | CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2[nH]1 | 1.366926 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CCOC(=O)c1ccnc2c1cc[nH]2 | 49.5 | 4.305395 | CCOC(=O)c1ccnc2[nH]ccc12 | -1.410791 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3 | 0.005 | 8.30103 | Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1 | 1.150727 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4 | 0.002 | 8.69897 | c1ccc([C@H]2COCCN2c2ccnc3n[nH]cc23)cc1 | 1.405838 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CSc1[nH]c2c(ncnc2n1)N | 24 | 4.619789 | CSc1nc2ncnc(N)c2[nH]1 | -1.209239 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl | 0.02 | 7.69897 | CCNC(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1 | 0.764759 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N | 2.056 | 5.686977 | CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | -0.525087 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | Cc1cc(nc(n1)N)OCCCO | 1.7 | 5.769551 | Cc1cc(OCCCO)nc(N)n1 | -0.472151 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNC1=CC(=O)NC(=O)N1 | 0.81 | 6.091515 | CNc1cc(=O)[nH]c(=O)[nH]1 | -0.265747 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O)CCC(O4)(C)C)C | 0.052 | 7.283997 | COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4 | 0.498728 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNc1c2c(nc(n1)OCCOC)N(C(=O)N2)Cc3ccccc3 | 0.44 | 6.356547 | CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1 | -0.09584 |
GAMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | CNC1=Nc2c(ncn2C)C(=O)N1 | 24 | 4.619789 | CNc1nc2c(ncn2C)c(=O)[nH]1 | -1.209239 |
MGDQEPVRLSKNKLSKGQQRRVNANHQRRLKTSAEKADYDDNLFGEPAEGIVISRFGMHADVESADGEVHRCNIRRTIRSLVTGDRVVWRPGKAAAEGVNVKGIVEAVHERTSVLTRPDFYDGVKPIAANIDQIVIVSAILPELSLNIIDRYLVGCETLQVEPLIVLNKIDLLDDEGMDFVNEQMDIYRNIGYRVLMVSSHTQDGLKPLEEALTGRISIFAGQSGVGKSSLLNALLGLQNEILTNDVSNVSGLGQHTTTAARLYHFPHGGDVIDSPGVREFGLWHLEPEQITQGFVEFHDYLGHCKYRDCKHDADPGCAI... | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 1 | 6 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.324415 |
MKDKVYKRPVSILVVIYAQDTKRVLMLQRRDDPDFWQSVTGSVEEGETAPQAAMREVKEEVTIDVVAEQLTLIDCQRTVEFEIFSHLRHRYAPGVTRNTESWFCLALPHERQIVFTEHLAYKWLDAPAAAALTKSWSNRQAIEQFVINAA | OP(=O)(O)OP(=O)(O)O | 19 | 4.721246 | O=P(O)(O)OP(=O)(O)O | -1.144197 |
MGSSHHHHHHSSGLVPRGSHMSNQEAIGLIDSGVGGLTVLKEALKQLPNERLIYLGDTARCPYGPRPAEQVVQFTWEMADFLLKKRIKMLVIACNTATAVALEEIKAALPIPVVGVILPGARAAVKVTKNNKIGVIGTLGTIKSASYEIAIKSKAPAIEVTSLACPKFVPIVESNQYRSSVAKKIVAETLQALQLKGLDTLILGCTHYPLLRPVIQNVMGSHVTLIDSGAETVGEVSMLLDYFDIAHTPEAPTQPHEFYTTGSAKMFEEIASSWLGIENLKAQQIHLGGN | CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4 | 5.8 | 5.236572 | CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1 | -0.813833 |
MDTRPIGFLDSGVGGLTVVCELIRQLPHEKIVYIGDSARAPYGPRPKKQIKEYTWELVNFLLTQNVKMIVFACNTATAVAWEEVKAALDIPVLGVVLPGASAAIKSTTKGQVGVIGTPMTVASDIYRKKIQLLAPSIQVRSLACPKFVPIVESNEMCSSIAKKIVYDSLAPLVGKIDTLVLGCTHYPLLRPIIQNVMGPSVKLIDSGAECVRDISVLLNYFDINGNYHQKAVEHRFFTTANPEIFQEIASIWLKQKINVEHVTL | c1ccc2cc(ccc2c1)C[C@@H](C[C@H](C(=O)O)N)C(=O)O | 0.016 | 7.79588 | N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)O | 0.826886 |
MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFAPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDAEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH | C(CC(=O)N)[C@H](C(=O)O)N | 50,000 | 1.30103 | NC(=O)CC[C@@H](N)C(=O)O | -3.336825 |
MKIGVFDSGVGGFSVLKSLLKARLFDEIIYYGDSARVPYGTKDPTTIKQFGLEALDFFKPHEIELLIVACNTASALALEEMQKYSKIPIVGVIEPSILAIKRQVEDKNAPILVLGTKATIQSNAYDNALKQQGYLNISHLATSLFVPLIEESILEGELLETCMHYYFTPLEILPEVIILGCTHFPLIAQKIEGYFMGHFALPTPPLLIHSGDAIVEYLQQKYALKNNACTFPKVEFHASGDVIWLERQAKEWLKL | CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C | 5.8 | 5.236572 | CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21 | -0.813833 |
MKIGVFDSGVGGFSVLKSLLKARLFDEIIYYGDSARVPYGTKDPTTIKQFGLEALDFFKPHEIELLIVACNTASALALEEMQKYSKIPIVGVIEPSILAIKRQVEDKNAPILVLGTKATIQSNAYDNALKQQGYLNISHLATSLFVPLIEESILEGELLETCMHYYFTPLEILPEVIILGCTHFPLIAQKIEGYFMGHFALPTPPLLIHSGDAIVEYLQQKYALKNNACTFPKVEFHASGDVIWLERQAKEWLKL | c1ccc(cc1)C2=N[C@@H](C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5 | 0.5 | 6.30103 | OC1CN(C2=Nc3ccccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1 | -0.131431 |
ANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHLGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGG... | 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 | 0.076 | 7.119186 | 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 | 0.393072 |
MHHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKAMGSAPSFNVDPLEQPAEPSKLAKKLRAEPDMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAFEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSNALNQLTSRAQDEFVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIP... | Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC | 0.0094 | 8.026872 | COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | 0.97497 |
MHHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKAMGSAPSFNVDPLEQPAEPSKLAKKLRAEPDMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAFEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSNALNQLTSRAQDEFVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIP... | Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl | 0.127 | 6.896196 | COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 | 0.250118 |
MHHHHHHSSGLVPRGSGMKETAAAKFERQHMDSPDLGTDDDDKAMGSAPSFNVDPLEQPAEPSKLAKKLRAEPDMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAFEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSNALNQLTSRAQDEFVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIP... | COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC | 0.0022 | 8.657578 | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | 1.379302 |
TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK... | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC | 0.0108 | 7.966576 | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1 | 0.936316 |
MGSSHHHHHHSSGLVPRGSHMGSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYD... | CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)NCC[NH3+] | 0.022 | 7.657578 | CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F | 0.738223 |
MGSSHHHHHHSSGLVPRGSHMGSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYD... | CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N | 0.062 | 7.207608 | CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F | 0.449757 |
MGSSHHHHHHSSGLVPRGSHMGSVVIVGRIILSGSGSITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVESMETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYD... | c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F | 29 | 4.537602 | [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F | -1.261927 |
GEGVIESNWNEIVDSFDDMNLSESLLRGIYAYGFEKPSAIQQRAILPCIKGYDVIAQAQSGTGKTATFAISILQQIELDLKATQALVLAPTRELAQQIQKVVMALGDYMGASCHACIGGTNVRAEVQKLQMEAPHIIVGTPGRVFDMLNRRYLSPKYIKMFVLDEADEMLSRGFKDQIYDIFQKLNSNTQVVLLSATMPSDVLEVTKKFMRDPIRILVKK | C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6 | 12.5 | 4.90309 | C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 | -1.027621 |
GPLGSSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNV... | c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN | 520 | 3.283997 | NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O | -2.065587 |
SKFLDRFRYFKQKGETFADGHGQLLNTNRDWEDGYRQRWQHDKIVRSTHGVNCTGSCSWKIYVKNGLVTWETQQTDYPRTRPDLPNHEPRGCPRGASYSWYLYSANRLKYPMMRKRLMKMWREAKALHSDPVEAWASIIEDADKAKSFKQARGRGGFVRSSWQEVNELIAASNVYTIKNYGPDRVAGFSPIPAMSMVSYASGARYLSLIGGTCLSFYDWYCDLPPASPQTWGEQTDVPESADWYNSSYIIAWGSNVPQTRTPDAHFFTEVRYKGTKTVAVTPDYAEIAKLCDLWLAPKQGTDAAMALAMGHVMLREFHLD... | c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O | 0.057 | 7.244125 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0.473167 |
MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGE... | c1ccc2c(c1)cc(o2)c3[nH]ccn3 | 0.009 | 8.045757 | c1ccc2oc(-c3ncc[nH]3)cc2c1 | 0.987077 |
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.